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#1 2018-08-09 16:47:14

Sarah
Member
Registered: 2016-08-01
Posts: 21

LUSCUS-GvOrb to Molcas input

Hello,

I have generated a GvOrb orbital file using Luscus and I want to use this file as an input file for Molcas. I don't know how it can be done, should I remove &RASSCF part?

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#2 2018-08-09 17:00:23

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: LUSCUS-GvOrb to Molcas input

Just use the GvOrb as if it were a RasOrb or ScfOrb file. For example:

&GATEWAY
...

&SEWARD

&RASSCF
  FileOrb = filename.GvOrb
  ...

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#3 2018-08-10 10:18:46

Sarah
Member
Registered: 2016-08-01
Posts: 21

Re: LUSCUS-GvOrb to Molcas input

Thanks a lot, Ignacio! It is working now.

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#4 2018-08-10 11:00:50

Sarah
Member
Registered: 2016-08-01
Posts: 21

Re: LUSCUS-GvOrb to Molcas input

Now I got another error:

Too few active electrons NACTEL=    -186
(Incompatible with RAS restrictions).

Bellow is my dichlorobenzene input, I only need excitations on Cl atoms. Like Cl lone pair to Cl antibonding orbitals.

gateway
 coord
 12
Title Card Required
 C                  0.00000044    0.70069999   -2.41373452
 C                  0.00000215   -0.70070001   -2.41373451
 C                  0.00000133   -1.40140000   -1.20008650
 C                  0.00000094   -0.70069999    0.01356149
 C                 -0.00000215    0.70070001    0.01356148
 C                 -0.00000180    1.40140000   -1.20008652
 H                 -0.00000135    1.23569998   -3.34038170
 H                  0.00000194   -1.23570002   -3.34038169
 H                 -0.00000002   -2.47140000   -1.20008649
 H                 -0.00000131    2.47140000   -1.20008653
 Cl                 0.00000238   -1.58069998    1.53776621
 Cl                -0.00000380    1.58070002    1.53776619
 Basis=ANO-L-VDZP
 group=C1
>>>  Export  MOLCAS_MAXITER=800
&SEWARD
&RASSCF
FileOrb = OCl2Benzene_new.GvOrb

&GRID_IT
All

and here is my OCl2Benzene_new.GvOrb file:

* OCCUPATION NUMBERS
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000

#INDEX
* 1234567890
0 iiiiiiiiii
1 iiiiii2222
2 22iiiiiiii
3 iiiiiiiiii
4 i2i2iiiiii
5 iiiiii2iii
6 iiiiiiiiii
7 iiiiiiiiii
8 iiiiiiiiii
9 iiiii2iiii
0 iiiiiiiiii
1 iiiiiiiiii
2 iiiiiiiiii
3 iiiiiiiiii

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#5 2018-08-11 11:49:36

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: LUSCUS-GvOrb to Molcas input

When using an orbital file, you can skip specifying the orbitals (inactive, RAS2, etc.) if they are correctly tagged in the file (as they seem to be in your case), but you still need to give the number of active electrons, symmetry, spin, CIRoot, etc. (when applicable).

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