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#1 2020-09-22 10:48:32

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Adding inline basis set and ECP to input file

I am undertaking a study in which I need to make systematic alterations to the ECP parameters of a given calculation calculations

With this in mind, I am looking to create an input for Molcas8 with an inline version of the Stuttgart RSC 1997 basis set from the basis set exchange

I have tried the following:

&GATEWAY

 SYMMETRY
  YZ Z

    TITLE
    UO2 C2V Dication

    BASIS SET
    U.ECP..... / INLINE
  92.00   3
* S-type functions
    12    8
.
.
.
ECP
U nelec 60
U ul
2       1.000000000            0.000000000
U S
2      16.414038690          536.516627780
U P
2       9.060556060          169.544924650
U D
2       8.831831980          142.615598370
U F
2       7.018516290           60.393076020
U G
2      12.804088440          -60.129989580
END

    U       0.000000   0.000000   0.000000 /Angstrom
    END OF BASIS

    BASIS SET
    O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
    O       0.000000   0.000000   1.70028 /Angstrom
    END OF BASIS

But I keep getting the error:

INLINE keyword is detected
 EXPERT keyword is not set...
        We better abort right now!

Can anyone offer any assistance on how to include this basis set//ECP effectively?

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#2 2020-09-22 11:46:29

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 696

Re: Adding inline basis set and ECP to input file

Did you try adding the EXPERT keyword?

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#3 2020-09-22 12:24:40

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Re: Adding inline basis set and ECP to input file

Thank you for picking up that basic error on my part, I've added "EXPERT" keyword to the GATEWAY section and that has removed the error mentioned

However, the calculation is still not recognising the basis-set//ECP input
I have come across this topic:
https://www.molcas.org/molcas/wwwboard/ … /1531.html

So I'm guessing the issue may be in basis set formatting compared to what is on the EMSL website?
Would there be any guidance for how to rectify this formatting error?

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#4 2020-09-22 15:19:35

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 696

Re: Adding inline basis set and ECP to input file

See https://molcas.gitlab.io/OpenMolcas/sph … -libraries, it looks like that probabyl corresponds to the "pseudo potential" example given at the end. I'd start by replacing the lines from "ECP" with:

PP,U,60,5;
1; ! H POTENTIAL
2, 1.000000000,0.000000000;
1; ! S-H POTENTIAL
2, 16.414038690,536.516627780;
1; ! P-H POTENTIAL
2, 9.060556060,169.544924650;
1; ! D-H POTENTIAL
2, 8.831831980,142.615598370;
1; ! F-H POTENTIAL
2, 7.018516290,60.393076020;
1; ! G-H POTENTIAL
2, 12.804088440,-60.129989580;

which, by the way, looks suspiciously similar to U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC (and maybe you need to replace the "92,0" at the top with "32.0").

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#5 2020-09-22 17:10:07

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Re: Adding inline basis set and ECP to input file

Taking your suggestion, I've moved the U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC basis set from the library directly into the input file such that:

    BASIS SET
      U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC / INLINE
   32.0   3
*s functions
   12   8
  0.15349336E+04  0.22774838E+03  0.30696831E+02  0.18170626E+02  0.10813537E+02
  0.27332980E+01  0.14314980E+01  0.61529800E+00  0.28663900E+00  0.71170000E-01
  0.30539000E-01  0.50000000E-02
  0.00090658 -0.00071849  0.00020341 0.0 0.0 0.0 0.0 0.0
  0.00363806 -0.00238133  0.00065523 0.0 0.0 0.0 0.0 0.0
 -0.14882758  0.07584175 -0.01954972 0.0 0.0 0.0 0.0 0.0
  0.89455322 -0.51158088  0.13537580 0.0 0.0 0.0 0.0 0.0
 -1.46885357  0.92523629 -0.25011991 0.0 0.0 0.0 0.0 0.0
  1.10316652 -1.14680687  0.34442194 0.0 0.0 0.0 0.0 0.0
  0.34471155 -0.34446156  0.11590891 0.0 0.0 0.0 0.0 0.0
  0.03249881  0.94892655 -0.43050139 1.0 0.0 0.0 0.0 0.0
  0.00829803  0.55159241 -0.39157318 0.0 1.0 0.0 0.0 0.0
  0.00089953  0.00097010  0.58095543 0.0 0.0 1.0 0.0 0.0
 -0.00019944 -0.02330318  0.64141461 0.0 0.0 0.0 1.0 0.0
  0.00004283 -0.00008257  0.01918314 0.0 0.0 0.0 0.0 1.0
*p functions
  11   7
  0.55334525E+03  0.10925501E+03  0.23476030E+02  0.67944720E+01  0.54323190E+01
  0.27021690E+01  0.14938570E+01  0.79281700E+00  0.35154200E+00  0.14396200E+00
  0.50000000E-02
  0.00164209 -0.00102432 0.0 0.0 0.0 0.0 0.0
  0.01132929 -0.00769575 0.0 0.0 0.0 0.0 0.0
  0.04745727 -0.02651812 0.0 0.0 0.0 0.0 0.0
 -0.65830879  0.44903188 0.0 0.0 0.0 0.0 0.0
  0.53544098 -0.47650885 0.0 0.0 0.0 0.0 0.0
  0.64227952 -0.35575323 0.0 0.0 0.0 0.0 0.0
  0.37143809 -0.26222873 1.0 0.0 0.0 0.0 0.0
  0.04585957  0.46184784 0.0 1.0 0.0 0.0 0.0
 -0.01798182  0.65333278 0.0 0.0 1.0 0.0 0.0
 -0.00562922  0.17680258 0.0 0.0 0.0 1.0 0.0
 -0.00003537  0.00089623 0.0 0.0 0.0 0.0 1.0
*d functions
  10  6
  0.81202858E+02  0.18325575E+02  0.10454699E+02  0.36663120E+01  0.19233490E+01
  0.98963800E+00  0.49534600E+00  0.20445500E+00  0.73273000E-01  0.50000000E-02
  0.00161967 -0.00060694 0.0 0.0 0.0 0.0
  0.02517194 -0.00669678 0.0 0.0 0.0 0.0
 -0.08959837  0.02538004 0.0 0.0 0.0 0.0
  0.40924317 -0.14909567 0.0 0.0 0.0 0.0
  0.48205436 -0.14977618 0.0 0.0 0.0 0.0
  0.21113169 -0.00488425 0.0 0.0 0.0 0.0
  0.03377720  0.29174186 1.0 0.0 0.0 0.0
  0.00136558  0.51174456 0.0 1.0 0.0 0.0
 -0.00013527  0.38818955 0.0 0.0 1.0 0.0
 -0.00000147  0.01076465 0.0 0.0 0.0 1.0
*f functions
  8  4
  0.55334525E+02  0.16588649E+02  0.47575180E+01  0.23875500E+01  0.11301950E+01
  0.48953500E+00  0.18142000E+00  0.50000000E-02
  0.00130203  0.0 0.0 0.0
  0.00992591  0.0 0.0 0.0
  0.13123328  0.0 0.0 0.0
  0.32006807  0.0 0.0 0.0
  0.39765235  0.0 0.0 0.0
  0.31666872  1.0 0.0 0.0
  0.13907057  0.0 1.0 0.0
  0.00057461  0.0 0.0 1.0
PP,U,60,5;
1; ! H POTENTIAL
2, 1.000000000,0.000000000;
1; ! S-H POTENTIAL
2, 16.414038690,536.516627780;
1; ! P-H POTENTIAL
2, 9.060556060,169.544924650;
1; ! D-H POTENTIAL
2, 8.831831980,142.615598370;
1; ! F-H POTENTIAL
2, 7.018516290,60.393076020;
1; ! G-H POTENTIAL
2, 12.804088440,-60.129989580;
    U       0.000000   0.000000   0.000000 /Angstrom
    END OF BASIS

However, this consistently produces the following error, despite the formatting matching, to the best of my knowledge, that of the link you recommended, and the inline basis set section of the manual:

0.00363806 -0.00238133  0.00065523 0.0 0.0 0.0 0.0 0.0                                                                                                               
-0.14882758  0.07584175 -0.01954972 0.0 0.0 0.0 0.0 0.0                                                                                                              
0.89455322 -0.51158088  0.13537580 0.0 0.0 0.0 0.0 0.0                                                                                                               
-1.46885357  0.92523629 -0.25011991 0.0 0.0 0.0 0.0 0.0                                                                                                              
1.10316652 -1.14680687  0.34442194 0.0 0.0 0.0 0.0 0.0                                                                                                               
 ******   Error  *******
0.34471155 -0.34446156  0.11590891 0.0 0.0 0.0 0.0 0.0                                                                                                               

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

This error persists even if the basis set is removed (leaving only an inline ECP), is there a way to solely read in the ECP without the need for the full basis set?

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#6 2020-09-23 09:42:12

nikolay
Member
From: Stuttgart
Registered: 2016-03-21
Posts: 39

Re: Adding inline basis set and ECP to input file

It is fixed in the upcoming version of BSE, see https://github.com/MolSSI-BSE/basis_set … issues/104.
The following input patch-created from the current BSE works for me. It could be related to the presence of Spectral \n End of Spectral.

&GATEWAY
EXPERT
* URANIUM  (12s,11p,10d,8f) -> [8s,7p,6d,4f]
 Basis set
 U.ECP    / inline
  32.00   3
* S-type functions
    12    8
            1534.9336000
             227.7483800
              30.6968310
              18.1706260
              10.8135370
               2.7332980
               1.4314980
               0.6152980
               0.2866390
               0.0711700
               0.0305390
               0.0050000
      0.0009200             -0.0006950              0.0002230              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0036820             -0.0022930              0.0007220              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.1502310              0.0724440             -0.0217020              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.9039950             -0.4905590              0.1497960              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -1.4859220              0.8898400             -0.2761100              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      1.1244040             -1.1157580              0.3765790              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.3510760             -0.3336500              0.1244080              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* P-type functions
    11    7
             553.3452500
             109.2550100
              23.4760300
               6.7944720
               5.4323190
               2.7021690
               1.4938570
               0.7928170
               0.3515420
               0.1439620
               0.0050000
     -0.0016100             -0.0010750              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0110870             -0.0080420              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0466190             -0.0279690              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.6441530              0.4690490              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.5204550             -0.4926390              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.6311540             -0.3757660              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* D-type functions
    10    6
              81.2028580
              18.3255750
              10.4546990
               3.6663120
               1.9233490
               0.9896380
               0.4953460
               0.2044550
               0.0732730
               0.0050000
     -0.0016200             -0.0006390              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0251810             -0.0070210              0.0000000              0.0000000              0.0000000              0.0000000
      0.0896320              0.0266420              0.0000000              0.0000000              0.0000000              0.0000000
     -0.4094290             -0.1571320              0.0000000              0.0000000              0.0000000              0.0000000
     -0.4822600             -0.1575720              0.0000000              0.0000000              0.0000000              0.0000000
     -0.2109030             -0.0011000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* F-type functions
     8    4
              55.3345250
              16.5886490
               4.7575180
               2.3875500
               1.1301950
               0.4895350
               0.1814200
               0.0050000
      0.0012940              0.0000000              0.0000000              0.0000000
      0.0098570              0.0000000              0.0000000              0.0000000
      0.1303860              0.0000000              0.0000000              0.0000000
      0.3180830              0.0000000              0.0000000              0.0000000
      0.3953140              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000
PP, u, 60, 5 ;
1; !  ul potential
2,1.000000000,0.000000000;
1; !  s-ul potential
2,16.414038690,536.516627780;
1; !  p-ul potential
2,9.060556060,169.544924650;
1; !  d-ul potential
2,8.831831980,142.615598370;
1; !  f-ul potential
2,7.018516290,60.393076020;
1; !  g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U       0.000000   0.000000   0.000000 /Angstrom
End of basis set

Last edited by nikolay (2020-09-23 09:42:34)

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#7 2020-09-23 10:16:27

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Re: Adding inline basis set and ECP to input file

I have entered the above basis set verbatim, but doing so results in the error:

EXPERT                                                                                                                                                                  

Basis set                                                                                                                                                               
U.ECP    / inline                                                                                                                                                       
32.00   3                                                                                                                                                               

12    8                                                                                                                                                                 
1534.9336000                                                                                                                                                            
227.7483800                                                                                                                                                             
30.6968310                                                                                                                                                              
18.1706260                                                                                                                                                              
10.8135370                                                                                                                                                              
2.7332980                                                                                                                                                               
1.4314980                                                                                                                                                               
0.6152980                                                                                                                                                               
0.2866390                                                                                                                                                               
 ******   Error  *******
0.0711700                                                                                                                                                               

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  gateway at Wed Sep 23 10:03:10 2020 /rc= _INPUT_ERROR_ ---

Looking at the output, the error seems to kick in after the 9th line of the basis set, whether with the above basis set, or the original suggested versions tested. Is there any chance the program is expecting only 8 lines (i.e. the number of contracted functions requested)?

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#8 2020-09-24 11:24:01

nikolay
Member
From: Stuttgart
Registered: 2016-03-21
Posts: 39

Re: Adding inline basis set and ECP to input file

It is strange, could you post/attach your full input and output?

Offline

#9 2020-09-24 11:34:45

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Re: Adding inline basis set and ECP to input file

The input is:

&GATEWAY

EXPERT

SYMMETRY
 YZ Z

* URANIUM  (12s,11p,10d,8f) -> [8s,7p,6d,4f]
 Basis set
 U.ECP    / inline
  32.00   3
* S-type functions
    12    8
            1534.9336000
             227.7483800
              30.6968310
              18.1706260
              10.8135370
               2.7332980
               1.4314980
               0.6152980
               0.2866390
               0.0711700
               0.0305390
               0.0050000
      0.0009200             -0.0006950              0.0002230              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0036820             -0.0022930              0.0007220              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.1502310              0.0724440             -0.0217020              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.9039950             -0.4905590              0.1497960              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -1.4859220              0.8898400             -0.2761100              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      1.1244040             -1.1157580              0.3765790              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.3510760             -0.3336500              0.1244080              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* P-type functions
    11    7
             553.3452500
             109.2550100
              23.4760300
               6.7944720
               5.4323190
               2.7021690
               1.4938570
               0.7928170
               0.3515420
               0.1439620
               0.0050000
     -0.0016100             -0.0010750              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0110870             -0.0080420              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0466190             -0.0279690              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.6441530              0.4690490              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.5204550             -0.4926390              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.6311540             -0.3757660              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* D-type functions
    10    6
              81.2028580
              18.3255750
              10.4546990
               3.6663120
               1.9233490
               0.9896380
               0.4953460
               0.2044550
               0.0732730
               0.0050000
     -0.0016200             -0.0006390              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0251810             -0.0070210              0.0000000              0.0000000              0.0000000              0.0000000
      0.0896320              0.0266420              0.0000000              0.0000000              0.0000000              0.0000000
     -0.4094290             -0.1571320              0.0000000              0.0000000              0.0000000              0.0000000
     -0.4822600             -0.1575720              0.0000000              0.0000000              0.0000000              0.0000000
     -0.2109030             -0.0011000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* F-type functions
     8    4
              55.3345250
              16.5886490
               4.7575180
               2.3875500
               1.1301950
               0.4895350
               0.1814200
               0.0050000
      0.0012940              0.0000000              0.0000000              0.0000000
      0.0098570              0.0000000              0.0000000              0.0000000
      0.1303860              0.0000000              0.0000000              0.0000000
      0.3180830              0.0000000              0.0000000              0.0000000
      0.3953140              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000
PP, u, 60, 5 ;
1; !  ul potential
2,1.000000000,0.000000000;
1; !  s-ul potential
2,16.414038690,536.516627780;
1; !  p-ul potential
2,9.060556060,169.544924650;
1; !  d-ul potential
2,8.831831980,142.615598370;
1; !  f-ul potential
2,7.018516290,60.393076020;
1; !  g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U       0.000000   0.000000   0.000000 /Angstrom
End of basis set

    BASIS SET
    O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
    O       0.000000   0.000000   1.70028 /Angstrom
    END OF BASIS

&SEWARD

    CHOLESKY

END OF INPUT

$SCF

    CHOLESKY

    CHARGE 
    2

    KSDFT
    PBE0

END OF INPUT

&RASSCF

    CHOLESKY
   
    SPIN
      1

    SYMMETRY
      1

    PRWF
      0.1

    THRS
      1.0E-06 1.0E-03 1.0E-03

    LUMORB

    ORBLISTING
    ALL

    ORBAPPEAR
    COMPACT

    NACTEL
      12 0 0

    INACTIVE
      8 3 1 5

    RAS1
      0 0 0 0

    RAS2
      5 3 3 5

    RAS3
      0 0 0 0

END OF INPUT

Where the resulting output is:

   This copy of MOLCAS is licensed to Unsupported User

                                                                      
                               MOL                                    
                               MOL                                    
                   MOL        CASMO                                   
                  MOLCA       SM OL                                   
                  MO LC       AS  MO                                  
                  MO  LC     AS   MO                                  
                  MO  L  CAS      MO                                  
                  M  O   LCA   S  MO                                  
                    MOL   CA   SMO  L                                 
              MOL   CAS   M   OLCA   SM                               
          MOLCASM  OLCAS     MOLCA   SMOLCA                           
       MOLCASMOL   CASMOLCASMOLCAS   MOLCASMOL                        
      MOLCASMOLC   AS            MO  LCA    SMO                       
      MOLCASMOLC       ASMOLCA        S     MOL                       
      MOLCASMOLC    ASMOLCASMOLCA     S     MOL                       
      MOLCASMOLC   ASMOLCASMOLCASM    O     LCA                       
      MOLCASMOL   CASMOLCASMOLCASMO   L     CAS    MOLC    AS     MOL 
      MOLCASMOL   CASMOLCASMOLCASMOL  C     ASM   OL  CA   SM    O   L
      MOLCASMOL   CASMOLCASMOLCASMO         LCA   S        M O   L    
      MOLCASMO     LCASMOLCASMOLCA          SMO   L       C  A    SMO 
      MOLCAS        MOLCASMOLCASM           OLC   A       SMOL       C
      MOL     CASM     OLCASMO     L     C  ASM   O    L CA  SM O    L
            MOLCASMOL            CASM    O         LCAS  M    O  LCAS 
       MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL                        
          MOLCASMOLCASMOLCASMOLCASMOLCASMOL                           
              MOLCASMOLCASMOLCASMOLCASM                               
                 MOLCASMOLCASMOLCASM        version v8.0.14-09-21
                     MOLCASMOLCA                                      
                         MOL                                          

                     Copyright, all rights, reserved:                 
                   Permission is hereby granted to use                
          but not to reproduce or distribute any part of this         
       program. The use is restricted to research purposes only.      
                      Lund University, Sweden, 2014.                  
                                                                      
            For the author list and the recommended citation,         
             consult [url]http://www.molcas.org/citations.html[/url]             


   -------------------------------------------------------------------
  |                                                                   
  |   Project         = SA_7_A1_S
  |   Submitted from  = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
  |   Scratch area    = /tmp/SA_7_A1_S.10434
  |   Save outputs to = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
  |   Molcas          = /home/thomas/MOLCAS8/molcas-8.0-14.09.21_Ubuntu_12.04_x86_64
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Thu Sep 24 11:31:03 2020 

++ ---------   Input file   ---------

  &GATEWAY
    EXPERT
    SYMMETRY
    YZ Z
    Basis set
    U.ECP    / inline
      32.00   3
      12    8
      1534.9336000
      227.7483800
      30.6968310
      18.1706260
      10.8135370
      2.7332980
      1.4314980
      0.6152980
      0.2866390
      0.0711700
      0.0305390
      0.0050000
      0.0009200             -0.0006950              0.0002230              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0036820             -0.0022930              0.0007220              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.1502310              0.0724440             -0.0217020              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.9039950             -0.4905590              0.1497960              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -1.4859220              0.8898400             -0.2761100              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      1.1244040             -1.1157580              0.3765790              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.3510760             -0.3336500              0.1244080              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
      11    7
      553.3452500
      109.2550100
      23.4760300
      6.7944720
      5.4323190
      2.7021690
      1.4938570
      0.7928170
      0.3515420
      0.1439620
      0.0050000
      -0.0016100             -0.0010750              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.0110870             -0.0080420              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.0466190             -0.0279690              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.6441530              0.4690490              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.5204550             -0.4926390              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.6311540             -0.3757660              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
      10    6
      81.2028580
      18.3255750
      10.4546990
      3.6663120
      1.9233490
      0.9896380
      0.4953460
      0.2044550
      0.0732730
      0.0050000
      -0.0016200             -0.0006390              0.0000000              0.0000000              0.0000000              0.0000000
      -0.0251810             -0.0070210              0.0000000              0.0000000              0.0000000              0.0000000
      0.0896320              0.0266420              0.0000000              0.0000000              0.0000000              0.0000000
      -0.4094290             -0.1571320              0.0000000              0.0000000              0.0000000              0.0000000
      -0.4822600             -0.1575720              0.0000000              0.0000000              0.0000000              0.0000000
      -0.2109030             -0.0011000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
      8    4
      55.3345250
      16.5886490
      4.7575180
      2.3875500
      1.1301950
      0.4895350
      0.1814200
      0.0050000
      0.0012940              0.0000000              0.0000000              0.0000000
      0.0098570              0.0000000              0.0000000              0.0000000
      0.1303860              0.0000000              0.0000000              0.0000000
      0.3180830              0.0000000              0.0000000              0.0000000
      0.3953140              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000
    PP, u, 60, 5 
      1
    !  ul potential
      2,1.000000000,0.000000000
      1
    !  s-ul potential
      2,16.414038690,536.516627780
      1
    !  p-ul potential
      2,9.060556060,169.544924650
      1
    !  d-ul potential
      2,8.831831980,142.615598370
      1
    !  f-ul potential
      2,7.018516290,60.393076020
      1
    !  g-ul potential
      2,12.804088440,-60.129989580
    Spectral
    End of Spectral
    U       0.000000   0.000000   0.000000 /Angstrom
    End of basis set
    BASIS SET
    O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
    O       0.000000   0.000000   1.70028 /Angstrom
    END OF BASIS
  &SEWARD
    CHOLESKY
    $SCF
    CHOLESKY
    CHARGE 
      2
    KSDFT
    PBE0
  &RASSCF
    CHOLESKY
    SPIN
      1
    SYMMETRY
      1
    PRWF
      0.1
    THRS
      1.0E-06 1.0E-03 1.0E-03
    LUMORB
    ORBLISTING
    ALL
    ORBAPPEAR
    COMPACT
    NACTEL
      12 0 0
    INACTIVE
      8 3 1 5
    RAS1
      0 0 0 0
    RAS2
      5 3 3 5
    RAS3
      0 0 0 0

-- ----------------------------------

--- Start Module: gateway at Thu Sep 24 11:31:03 2020 


()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module GATEWAY with 2048 MB of memory
                                              at 11:31:03 Thu Sep 24 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 >>>>> Input file for module GATEWAY  <<<<<
                                                                                                                                                                                    
EXPERT                                                                                                                                                                              
                                                                                                                                                                                    
SYMMETRY                                                                                                                                                                            
YZ Z                                                                                                                                                                                
                                                                                                                                                                                    
                                                                                                                                                                                    
Basis set                                                                                                                                                                           
U.ECP    / inline                                                                                                                                                                   
32.00   3                                                                                                                                                                           
                                                                                                                                                                                    
12    8                                                                                                                                                                             
1534.9336000                                                                                                                                                                        
227.7483800                                                                                                                                                                         
30.6968310                                                                                                                                                                          
18.1706260                                                                                                                                                                          
10.8135370                                                                                                                                                                          
2.7332980                                                                                                                                                                           
1.4314980                                                                                                                                                                           
0.6152980                                                                                                                                                                           
0.2866390                                                                                                                                                                           
 ******   Error  *******
0.0711700                                                                                                                                                                           

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  gateway at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---

    User input error

    ...................................................................................................
    ...................................................................................................
    .....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
    .....It can only be attributable to human error....................................................
    ...................................................................................................

Non-zero return code - check program input/output
--- Stop Module:  auto at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---

Offline

#10 2020-09-24 12:43:37

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 696

Re: Adding inline basis set and ECP to input file

Please, use the [code] [/code] tags. You're using a very old version of Molcas, I wouldn't be surprised if it doesn't work.

Offline

#11 2020-09-24 12:49:28

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Re: Adding inline basis set and ECP to input file

Apologies, this is the reformatted comment

The input is:

&GATEWAY

EXPERT

SYMMETRY
 YZ Z

* URANIUM  (12s,11p,10d,8f) -> [8s,7p,6d,4f]
 Basis set
 U.ECP    / inline
  32.00   3
* S-type functions
    12    8
            1534.9336000
             227.7483800
              30.6968310
              18.1706260
              10.8135370
               2.7332980
               1.4314980
               0.6152980
               0.2866390
               0.0711700
               0.0305390
               0.0050000
      0.0009200             -0.0006950              0.0002230              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0036820             -0.0022930              0.0007220              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.1502310              0.0724440             -0.0217020              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.9039950             -0.4905590              0.1497960              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -1.4859220              0.8898400             -0.2761100              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      1.1244040             -1.1157580              0.3765790              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.3510760             -0.3336500              0.1244080              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* P-type functions
    11    7
             553.3452500
             109.2550100
              23.4760300
               6.7944720
               5.4323190
               2.7021690
               1.4938570
               0.7928170
               0.3515420
               0.1439620
               0.0050000
     -0.0016100             -0.0010750              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0110870             -0.0080420              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0466190             -0.0279690              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.6441530              0.4690490              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.5204550             -0.4926390              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
     -0.6311540             -0.3757660              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* D-type functions
    10    6
              81.2028580
              18.3255750
              10.4546990
               3.6663120
               1.9233490
               0.9896380
               0.4953460
               0.2044550
               0.0732730
               0.0050000
     -0.0016200             -0.0006390              0.0000000              0.0000000              0.0000000              0.0000000
     -0.0251810             -0.0070210              0.0000000              0.0000000              0.0000000              0.0000000
      0.0896320              0.0266420              0.0000000              0.0000000              0.0000000              0.0000000
     -0.4094290             -0.1571320              0.0000000              0.0000000              0.0000000              0.0000000
     -0.4822600             -0.1575720              0.0000000              0.0000000              0.0000000              0.0000000
     -0.2109030             -0.0011000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* F-type functions
     8    4
              55.3345250
              16.5886490
               4.7575180
               2.3875500
               1.1301950
               0.4895350
               0.1814200
               0.0050000
      0.0012940              0.0000000              0.0000000              0.0000000
      0.0098570              0.0000000              0.0000000              0.0000000
      0.1303860              0.0000000              0.0000000              0.0000000
      0.3180830              0.0000000              0.0000000              0.0000000
      0.3953140              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000
PP, u, 60, 5 ;
1; !  ul potential
2,1.000000000,0.000000000;
1; !  s-ul potential
2,16.414038690,536.516627780;
1; !  p-ul potential
2,9.060556060,169.544924650;
1; !  d-ul potential
2,8.831831980,142.615598370;
1; !  f-ul potential
2,7.018516290,60.393076020;
1; !  g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U       0.000000   0.000000   0.000000 /Angstrom
End of basis set

    BASIS SET
    O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
    O       0.000000   0.000000   1.70028 /Angstrom
    END OF BASIS

&SEWARD

    CHOLESKY

END OF INPUT

$SCF

    CHOLESKY

    CHARGE 
    2

    KSDFT
    PBE0

END OF INPUT

&RASSCF

    CHOLESKY
   
    SPIN
      1

    SYMMETRY
      1

    PRWF
      0.1

    THRS
      1.0E-06 1.0E-03 1.0E-03

    LUMORB

    ORBLISTING
    ALL

    ORBAPPEAR
    COMPACT

    NACTEL
      12 0 0

    INACTIVE
      8 3 1 5

    RAS1
      0 0 0 0

    RAS2
      5 3 3 5

    RAS3
      0 0 0 0

END OF INPUT

Where the resulting output is:

   This copy of MOLCAS is licensed to Unsupported User

                                                                      
                               MOL                                    
                               MOL                                    
                   MOL        CASMO                                   
                  MOLCA       SM OL                                   
                  MO LC       AS  MO                                  
                  MO  LC     AS   MO                                  
                  MO  L  CAS      MO                                  
                  M  O   LCA   S  MO                                  
                    MOL   CA   SMO  L                                 
              MOL   CAS   M   OLCA   SM                               
          MOLCASM  OLCAS     MOLCA   SMOLCA                           
       MOLCASMOL   CASMOLCASMOLCAS   MOLCASMOL                        
      MOLCASMOLC   AS            MO  LCA    SMO                       
      MOLCASMOLC       ASMOLCA        S     MOL                       
      MOLCASMOLC    ASMOLCASMOLCA     S     MOL                       
      MOLCASMOLC   ASMOLCASMOLCASM    O     LCA                       
      MOLCASMOL   CASMOLCASMOLCASMO   L     CAS    MOLC    AS     MOL 
      MOLCASMOL   CASMOLCASMOLCASMOL  C     ASM   OL  CA   SM    O   L
      MOLCASMOL   CASMOLCASMOLCASMO         LCA   S        M O   L    
      MOLCASMO     LCASMOLCASMOLCA          SMO   L       C  A    SMO 
      MOLCAS        MOLCASMOLCASM           OLC   A       SMOL       C
      MOL     CASM     OLCASMO     L     C  ASM   O    L CA  SM O    L
            MOLCASMOL            CASM    O         LCAS  M    O  LCAS 
       MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL                        
          MOLCASMOLCASMOLCASMOLCASMOLCASMOL                           
              MOLCASMOLCASMOLCASMOLCASM                               
                 MOLCASMOLCASMOLCASM        version v8.0.14-09-21
                     MOLCASMOLCA                                      
                         MOL                                          

                     Copyright, all rights, reserved:                 
                   Permission is hereby granted to use                
          but not to reproduce or distribute any part of this         
       program. The use is restricted to research purposes only.      
                      Lund University, Sweden, 2014.                  
                                                                      
            For the author list and the recommended citation,         
             consult [url]http://www.molcas.org/citations.html[/url]             


   -------------------------------------------------------------------
  |                                                                   
  |   Project         = SA_7_A1_S
  |   Submitted from  = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
  |   Scratch area    = /tmp/SA_7_A1_S.10434
  |   Save outputs to = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
  |   Molcas          = /home/thomas/MOLCAS8/molcas-8.0-14.09.21_Ubuntu_12.04_x86_64
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Thu Sep 24 11:31:03 2020 

++ ---------   Input file   ---------

  &GATEWAY
    EXPERT
    SYMMETRY
    YZ Z
    Basis set
    U.ECP    / inline
      32.00   3
      12    8
      1534.9336000
      227.7483800
      30.6968310
      18.1706260
      10.8135370
      2.7332980
      1.4314980
      0.6152980
      0.2866390
      0.0711700
      0.0305390
      0.0050000
      0.0009200             -0.0006950              0.0002230              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0036820             -0.0022930              0.0007220              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.1502310              0.0724440             -0.0217020              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.9039950             -0.4905590              0.1497960              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -1.4859220              0.8898400             -0.2761100              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      1.1244040             -1.1157580              0.3765790              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.3510760             -0.3336500              0.1244080              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
      11    7
      553.3452500
      109.2550100
      23.4760300
      6.7944720
      5.4323190
      2.7021690
      1.4938570
      0.7928170
      0.3515420
      0.1439620
      0.0050000
      -0.0016100             -0.0010750              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.0110870             -0.0080420              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.0466190             -0.0279690              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.6441530              0.4690490              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.5204550             -0.4926390              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      -0.6311540             -0.3757660              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
      10    6
      81.2028580
      18.3255750
      10.4546990
      3.6663120
      1.9233490
      0.9896380
      0.4953460
      0.2044550
      0.0732730
      0.0050000
      -0.0016200             -0.0006390              0.0000000              0.0000000              0.0000000              0.0000000
      -0.0251810             -0.0070210              0.0000000              0.0000000              0.0000000              0.0000000
      0.0896320              0.0266420              0.0000000              0.0000000              0.0000000              0.0000000
      -0.4094290             -0.1571320              0.0000000              0.0000000              0.0000000              0.0000000
      -0.4822600             -0.1575720              0.0000000              0.0000000              0.0000000              0.0000000
      -0.2109030             -0.0011000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
      8    4
      55.3345250
      16.5886490
      4.7575180
      2.3875500
      1.1301950
      0.4895350
      0.1814200
      0.0050000
      0.0012940              0.0000000              0.0000000              0.0000000
      0.0098570              0.0000000              0.0000000              0.0000000
      0.1303860              0.0000000              0.0000000              0.0000000
      0.3180830              0.0000000              0.0000000              0.0000000
      0.3953140              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000
    PP, u, 60, 5 
      1
    !  ul potential
      2,1.000000000,0.000000000
      1
    !  s-ul potential
      2,16.414038690,536.516627780
      1
    !  p-ul potential
      2,9.060556060,169.544924650
      1
    !  d-ul potential
      2,8.831831980,142.615598370
      1
    !  f-ul potential
      2,7.018516290,60.393076020
      1
    !  g-ul potential
      2,12.804088440,-60.129989580
    Spectral
    End of Spectral
    U       0.000000   0.000000   0.000000 /Angstrom
    End of basis set
    BASIS SET
    O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
    O       0.000000   0.000000   1.70028 /Angstrom
    END OF BASIS
  &SEWARD
    CHOLESKY
    $SCF
    CHOLESKY
    CHARGE 
      2
    KSDFT
    PBE0
  &RASSCF
    CHOLESKY
    SPIN
      1
    SYMMETRY
      1
    PRWF
      0.1
    THRS
      1.0E-06 1.0E-03 1.0E-03
    LUMORB
    ORBLISTING
    ALL
    ORBAPPEAR
    COMPACT
    NACTEL
      12 0 0
    INACTIVE
      8 3 1 5
    RAS1
      0 0 0 0
    RAS2
      5 3 3 5
    RAS3
      0 0 0 0

-- ----------------------------------

--- Start Module: gateway at Thu Sep 24 11:31:03 2020 


()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module GATEWAY with 2048 MB of memory
                                              at 11:31:03 Thu Sep 24 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 >>>>> Input file for module GATEWAY  <<<<<
                                                                                                                                                                                    
EXPERT                                                                                                                                                                              
                                                                                                                                                                                    
SYMMETRY                                                                                                                                                                            
YZ Z                                                                                                                                                                                
                                                                                                                                                                                    
                                                                                                                                                                                    
Basis set                                                                                                                                                                           
U.ECP    / inline                                                                                                                                                                   
32.00   3                                                                                                                                                                           
                                                                                                                                                                                    
12    8                                                                                                                                                                             
1534.9336000                                                                                                                                                                        
227.7483800                                                                                                                                                                         
30.6968310                                                                                                                                                                          
18.1706260                                                                                                                                                                          
10.8135370                                                                                                                                                                          
2.7332980                                                                                                                                                                           
1.4314980                                                                                                                                                                           
0.6152980                                                                                                                                                                           
0.2866390                                                                                                                                                                           
 ******   Error  *******
0.0711700                                                                                                                                                                           

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  gateway at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---

    User input error

    ...................................................................................................
    ...................................................................................................
    .....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
    .....It can only be attributable to human error....................................................
    ...................................................................................................

Non-zero return code - check program input/output
--- Stop Module:  auto at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---

Offline

#12 2020-09-25 16:26:35

nikolay
Member
From: Stuttgart
Registered: 2016-03-21
Posts: 39

Re: Adding inline basis set and ECP to input file

I can reproduce the error, there must be some bug in Molcas@UU which won't be fixed.
I strongly recommend to switch to OpenMolcas, where your input runs normally and you can get support and fixes.

Replacing the whole inline block  from U.ECP to End of Spectral with U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC as suggested by Ignacio would also do the thick.

Offline

#13 2020-09-25 16:42:33

thomasmalcomson
Member
Registered: 2020-09-22
Posts: 7

Re: Adding inline basis set and ECP to input file

Thanks very much for all the help, I'll take the move to OpenMolcas onboard I think.

Replacing the inline block would normally be the preferred way to go, however the study I'm undertaking requires the alteration of pseudopotential parameters and I would much rather avoid altering these in the basis-set library wherever possible, though could be done as a last resort.
Short of that, there is the option to create a duplicate basis-set that can be called whenever needed but this would make for a slow process with high risk for queued jobs

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