Molcas Forum

alisonpacheco

Member

Registered: 2017-11-30

Posts: 1

problems in CASSCF calculations

Dear, after doing the OPT calculation, I'm having trouble making the CASSCF calculation that always gives the same error message.

The erros message (and other parts that I consider important from the archive) is:

rc=_RC_INPUT_ERROR

Location: AixCheck
Active unit: JOBIPH , should have been closed!
Active unit: TEMP02 , should have been closed!
Active unit: TEMP01 , should have been closed!
Active unit: TRAINT , should have been closed!
Active unit: ORDINT , should have been closed!

Input processing failed. Error exit 9930 from PROC_INP.

ERROR: Start orbital file name is INPORB                                           
  That file is a valid orbital file.
  Version:                    5
  But some information does not match.
  In the file, nr of basis functions/symm is
   134
  but RUNFILE claims it is
   110
  Is it an old file left in workspace by mistake?

Reading guidelines on the Molcas website seems to me to be related to the following data:

II. I/O Access Patterns
  - - - - - - - - - - - - - - - - - - - -
  Unit  Name               % of random
                         Write/Read calls
  - - - - - - - - - - - - - - - - - - - -
   1  RUNFILE             28.6/  12.3
   2  ORDINT             100.0/   0.1
   3  DNSMAT               0.0/   0.0
   4  DVXCDR               0.0/   0.0
   5  TWOHAM               0.0/   0.0
   6  GRADIENT             0.0/   0.0
   7  SODGRAD              0.0/   0.0
   8  SOXVEC               0.0/   0.0
   9  SODELTA              0.0/   0.0
  10  SOYVEC               0.0/   0.0
  11  ONEINT             100.0/  31.3
  - - - - - - - - - - - - - - - - - - - -

Can someone help me solve this problem, please?

Thank you!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: problems in CASSCF calculations

There is apparently some mismatch between the default orbital file (INPORB) and the actual calculation (RUNFILE). Make sure you use the right orbital file and clean up the scratch directory before the calculation.