Molcas Forum

preuel

Member

Registered: 2023-06-20

Posts: 2

DK3-AIMP basis set not found

I am trying to run a geometry optimization program for a lanthanide complex and I want to use the Ln.DK3-AIMP... basis set, however when I run the program I get the following error:

ERROR: Basis set file /usr/share/openmolcas/basis_library/DK3- 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.

It looks like the basis set is in NP-AIMP of basis_library and it is trying to find a file that is called DK3-AIMP however it does not exist. Is there a way to direct it to the NP-AIMP file or a way to make a DK3-AIMP file?

Thanks

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: DK3-AIMP basis set not found

This works for me:

&GATEWAY
  Coord = 1

    Ce 0.0 0.0 0.0
  Basis = DK3-AIMP

You should have a trans.tbl file in the basis_library directory that says, among other equivalences:

DK3-AIMP    NP-AIMP

i.e., specifies that the DK3-AIMP basis is found in the NP-AIMP file

preuel

Member

Registered: 2023-06-20

Posts: 2

Re: DK3-AIMP basis set not found

Thank you for the reply,

I had entered the wrong name for the basis set, it worked now for me thank you.

I now am getting an error that reads:

 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: symtrafo                                                   ###
 ###                                                                         ###
 ###                                                                         ###
 ###    problems with L- and M-values                                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################

Any help is appreciated, and thanks in advance.