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#1 2018-05-24 13:02:54

rizwan
Member
Registered: 2016-08-26
Posts: 6

Basis set error

Dear All,
I am doing some ab initio calculations of certain Lanthanide complexes, while doing the GuesOrb calculations i am facing some problems with the basis sets. I have used ANO-RCC basis sets for all the atoms but the error shows that i am using both relativistic and non-relativistic basis sets. Can some one please suggest the solution to the problem arising.




error obtained is as:


()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module GATEWAY with 40480 MB of memory
                                              at 16:58:25 Thu May 24 2018
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: input is inconsistent!                                        ###
 ###    SEWARD found basis sets of mixed relativistic and non-relativistic   ###
 ###    types!                                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  gateway at Thu May 24 16:58:29 2018 /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....................................................
    ...................................................................................................


Here is my Input


Title
1D-opt
Charge
0
&GATEWAY
COORD
1D-opt.xyz
BASIS
H.ANO-RCC...2s.,C.ANO-RCC...3s2p.,N.ANO-RCC...4s3p2d.,F.ANO-RCC...3s2p1d.,S.ANO-RCC...5s4p2d.,Dy.ANO-RCC...8s7p5d3f2g1h.
GROUP=NOSYM
ANGM
15.1664681517       12.1782271408       31.0069761530
&SEWARD
SDIPolar
AMFI
Douglas-Kroll
Cholesky
&GUESSORB
PRMO
3
PRPOpulation






Thanks and Regards
Rizwan Nabi
Mumbai

Last edited by rizwan (2018-05-24 13:12:38)

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#2 2018-05-25 08:58:30

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: Basis set error

It seems there is a bug in handling the BASIS keyword with multiple labels. As a workaround, until a fix is up, you can write the basis set labels directly in the xyz file as in:

  3
Water
 O.ANO-RCC...4s3p2d.  -0.33840     0.00380     0.23923
 H.ANO-RCC...2s.      -0.33510    -0.00190    -0.83277
 H.ANO-RCC...2s.       0.67350    -0.00190     0.59353

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#3 2018-05-25 11:51:18

rizwan
Member
Registered: 2016-08-26
Posts: 6

Re: Basis set error

Dear Ignacio
I have a large number of atoms in the xyz file which is having multiples of Carbon Nitrogen and other atoms. Now my question is that do i have to write Basis for each individual atom of the same type or i just have to write for one atom of the series at once only. Since you have given coordinates as well which means each atom has to be given basis set individually. Is it like that?

my xyz is like this:



117
symmetry c1
 Dy        14.1323800270       13.1954114642       30.0054931422
  N        14.3972778084       13.1960105843       27.5140134933
  O        14.6930434405       14.1822220290       31.9431633357
  O        12.0174757950       13.6396622167       30.7066967510
  O        16.2668904272       13.9309960634       29.6300704744
  O        13.7335894483       15.3045303660       29.2570193287
  F        15.4422310668       17.6616896371       29.2092856006
  N        12.6755063721       11.5629369743       28.8017191843
  F        13.3223078082       17.4150187548       27.6504587976
  F        11.9839211584       18.3554994549       29.1342967785
  C        12.8427750143       16.1458709207       29.5985334044
  O        13.6318139618       11.6397293489       31.5944517128
  F        13.4195935624       20.4320517861       30.0548946104
  O        15.3260549408       11.2917905675       29.5468162171
  C        14.2909774692       11.8391152806       25.4959181651
  C        13.9285268342       12.1185313118       26.8395052629
  F        14.2576462332       20.0250705815       28.0707189931
  C        13.0096447518       11.2497543435       27.5252699643
  C        12.4836090642       10.1172258506       26.8508290983
  C        13.0740288827       17.5349386045       28.9885708264
  C        11.5761811388        9.3052689116       27.5679169317
  H        11.1532053166        8.4183955801       27.0824115660
  F        15.5808793627       20.2364694994       29.8045101415
  C        12.8865156867        9.8480717372       25.5027725797
  H        12.4732678513        8.9641632955       25.0033340932
  C        11.7525558931       15.9727477932       30.4441558736
  H        11.1234298135       16.8383700279       30.6546385120
  C        15.2011500970       14.0503322441       26.8827666897
  H        15.5334050927       14.9107258550       27.4737765050
  F        14.2198857862       18.0623212022       31.0077052114
  C        11.8142841773       10.7832142241       29.4521358059
  H        11.5956763817       11.0806277949       30.4836804223
  C        10.2492197426       14.6022695899       31.9786997966
  C        14.2988970512       18.2365032694       29.6547155621
  C        15.6148103372       13.8609892571       25.5506986202



regards
Rizwan

Last edited by rizwan (2018-05-25 11:52:42)

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#4 2018-05-25 12:09:23

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: Basis set error

For the workaround you have to specify the basis for each atom. Alternatively, pick the one that's most common, put it in BASIS, and in the xyz specify only the others. For instance:

COORD
1D-opt.xyz
BASIS
ANO-RCC...3s2p.

and

117
symmetry c1
 Dy.ANO-RCC...8s7p5d3f2g1h.        14.1323800270       13.1954114642       30.0054931422
  N.ANO-RCC...4s3p2d.        14.3972778084       13.1960105843       27.5140134933
  O.ANO-RCC...4s3p2d.        14.6930434405       14.1822220290       31.9431633357
  O.ANO-RCC...4s3p2d.        12.0174757950       13.6396622167       30.7066967510
...
  C        14.2909774692       11.8391152806       25.4959181651
  C        13.9285268342       12.1185313118       26.8395052629
...

But now I notice you haven't given any basis for oxygen, by default it will use ANO-S-MB, which is non-relativistic.

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