Molcas Forum

Amit Gharu

Member

Registered: 2023-03-07

Posts: 14

CASSCF INPUT ERROR

Greeting to all,
Currently, I am facing a error in the first step of my CASSCF calculations. I have given the input file which I am using for my system.

&GATEWAY
    Title
    Dy1
    Charge
      0
    Coord
    Dy1-BrBz.xyz
    Group
    NoSym
    Basis set
    Lu.ANO-RCC...8s7p4d3f2g1h.,Dy.ANO-RCC...8s7p4d3f2g1h.,Zn.ANO-RCC...5s4p2d1f.,Co.ANO-RCC...5s4p2d1f.,Br.ANO-RCC...4s3p1d.,S.ANO-RCC...3s2p1d.,O.ANO-RCC...3s2p1d.,N.ANO-RCC...3s2p.,C.ANO-RCC...2s1p.,H.ANO-RCC...2s1p.
    ANGM
    5.209240    5.591269   10.152709
    SDIPolar
    AMFI
    Douglas-Kroll
  &SEWARD
    Cholesky
  &GUESSORB
    PRMO
      3
    PRPOpulation

The error is:

 ###############################################################################
 ###############################################################################
 ###                                                                                                                                                                         ###
 ###                                                                                                                                                                        ###
 ###    Basis set file /apps/scratch/source/molcas82//basis_library/C                                                                           ###
 ###    does not exist!                                                                                                                                             ###
 ###                                                                                                                                                                      ###
 ###    (1) For a valence basis set: check the spelling of                                                                                            ###
 ###    the basis set label and that the basis set file is                                                                                               ###
 ###    present in the basis set library directory.                                                                                                       ###
 ###                                                                                                                                                                      ###
 ###    (2) For an external auxiliary basis set: check that                                                                                           ###
 ###    the basis set file is present in the appropiate basis                                                                                          ###
 ###    set library subdirectory.                                                                                                                                ###
 ###                                                                                                                                                                      ###
 ###                                                                                                                                                                      ###
 ###############################################################################
 ###############################################################################

To solve I have tried various methods to ran this files such as making new input files, giving bigger basis sets etc. But it didn't worked. But for other systems this input and the basis sets are working fine. Kindly help me to resolve this issue.
Thank you!

Last edited by Amit Gharu (2025-09-08 07:48:14)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: CASSCF INPUT ERROR

With a recent OpenMolcas version, you'll get:

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: BASIS keyword: line too long                                  ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

You can split the line in several (max. length 80):

    Basis set
    Lu.ANO-RCC...8s7p4d3f2g1h.,Dy.ANO-RCC...8s7p4d3f2g1h.,Zn.ANO-RCC...5s4p2d1f.
    Basis set
    Co.ANO-RCC...5s4p2d1f.,Br.ANO-RCC...4s3p1d.,S.ANO-RCC...3s2p1d.,
    Basis set
    O.ANO-RCC...3s2p1d.,N.ANO-RCC...3s2p.,C.ANO-RCC...2s1p.,H.ANO-RCC...2s1p.

Amit Gharu

Member

Registered: 2023-03-07

Posts: 14

Re: CASSCF INPUT ERROR

Hi thanks for the suggestions. I tried still the error is:

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: input is inconsistent!                                        ###
 ###    SEWARD found basis sets of mixed relativistic and non-relativistic   ###
 ###    types!                                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

This is the modified input fie:

&GATEWAY
Title
Dy1
Charge
  0
Coord
Dy1-BrBz.xyz
Group
NoSym
Basis set
Lu.ANO-RCC...8s7p4d3f2g1h.,Dy.ANO-RCC...8s7p4d3f2g1h.,Zn.ANO-RCC...5s4p2d1f.
Basis set
Co.ANO-RCC...5s4p2d1f.,Br.ANO-RCC...4s3p1d.,S.ANO-RCC...3s2p1d.
Basis set
O.ANO-RCC...3s2p1d.,N.ANO-RCC...3s2p.,C.ANO-RCC...2s1p.,H.ANO-RCC...2s1p.
ANGM
5.209240    5.591269   10.152709
SDIPolar
AMFI
Douglas-Kroll
&SEWARD
Cholesky
&GUESSORB
PRMO
 3
PRPOpulation

Last edited by Amit Gharu (2025-09-08 12:25:44)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: CASSCF INPUT ERROR

You probably have some other atom type for which you haven't specified the basis and it's using the default, which is non-relativistic and hence the error. I think you can ignore it with the "EXPERT" keyword. Or just add all the atom types that are actually used in the input, or specify ANO-RCC as the default.

PS. I think splitting the basis specification in several lines will only work with recent versions, where you should have gotten the error I mentioned above. If you didn't get it, chances are you're using an older version and then splitting won't work and may give the error you report.