Molcas Forum

Falcettamf

Member

Registered: 2021-12-28

Posts: 1

error message when running EXPBAS

I am trying to use the EXPBAS utility.  I ran a gateway/seward/scf calculation using a cc basis set and then a gateway calculation on a larger basis set (same geometry).  Copied the Gateway.input files produced in these steps to appropriate locations as well as the scforbs from the small basis set calculation.  My input is:

>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.InpOrb INPORB
>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.RunFil1 RUNFIL1
>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.RunFil2 RUNFIL2
 &EXPBAS

and the output is: (and I thank you in advance for any comments on my mistake and apologize for what is probably a ridiculous question)

>>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.InpOrb INPORB

>>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.RunFil1 RUNFIL1

>>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.RunFil2 RUNFIL2

&EXPBAS

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

>>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.InpOrb INPORB

>>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.RunFil1 RUNFIL1

>>> COPY /userdata/users/research/raid0/res_jobs/benzene/molcas/test_run/test_file.RunFil2 RUNFIL2

--- Start Module: expbas at Tue Dec 28 13:33:34 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &EXPBAS

             launched 4 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 12 GB of memory, 4 threads
                                         master pid: 42454
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: gxWrRun                                                    ###
 ###    Unit    :                    11                                      ###
 ###    Wrong file type, not a RunFile                                       ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: expbas at Tue Dec 28 13:33:36 2021 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
    saved to directory /raid0_0/res_jobs/benzene/molcas/test_run
--- Module expbas spent 2 seconds ---

.########################################################.
.# Some internal inconsistency of the code was detected #.
.########################################################.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: error message when running EXPBAS

Maybe you made some mistake with the runfiles or they're corrupt? I'm not sure EXPBAS will work with cc basis sets though, I think it requires ANO-type basis sets, maybe that's the problem.