Molcas Forum

juno

Member

Registered: 2019-03-13

Posts: 11

RASSCF calculations not running when the input orbital file is of UHF

I am trying to find the difference singlet-triplet energy gap of a diradical molecule which was optimized with STO-3G/B3LYP (UHF).
The active space was chosen from *.a.lus using LUSCUS software.
When I am running the calculation with the following input:

&GATEWAY
  coord=meta-ch2.xyz
  basis=STO-3G
  group=C1
&SEWARD
&RASSCF
  LUMORB=$CurrDir/meta-ch2.GvOrb
  Spin=3
  Charge=0
&GRID_IT
  ASCII
  name
  output

Even though, it is reading the *.GvOrb file (because it is printing the proper active space), it stops with the following error:

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: rdVec_                                                     ###
 ###    File: INPORB                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    IUHF does not match                                                  ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  rasscf at Mon Apr  6 22:15:58 2020 /rc= _INTERNAL_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module:  auto at Mon Apr  6 22:15:58 2020 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 18 seconds

What could be the issue ? How to rectify it ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: RASSCF calculations not running when the input orbital file is of UHF

Try the AlphaOrBeta keyword

juno

Member

Registered: 2019-03-13

Posts: 11

Re: RASSCF calculations not running when the input orbital file is of UHF

I tried with this keyword, put AlphaOrBeta=1 in RASSCF module.
Now the RASSCF module seems to run properly, but I got the following error in the GRID_IT module:

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 188603 RUNNING AT node10
=   EXIT CODE: 11
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      [url]https://software.intel.com/node/561764[/url]
===================================================================================
*** Warning! A command /apps/compile/parallel_studio_xe_2017_update4/intel/compilers_and_libraries_2017.4.196/linux/mpi/intel64/bin/mpiexec -n 12 /home/prabhleen/opt/molcas-intel-1/bin/grid_it.exe returns errorcode 1

   EMIL input error

How to solve this ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: RASSCF calculations not running when the input orbital file is of UHF

Is there anything above that? According to the documentation (emphasis mine):

ASCII

    Obsolete keyword for ASCII format of output file. This option can only be used in combination with NOLUSCUS. This keyword is useful if a calculation of the grid file and visualization should be done on computers with different architectures.

Anyway, that's a different problem, so if it still doesn't fix it, please create a separate thread.