Molcas Forum

jwyang

Member

Registered: 2022-11-20

Posts: 6

[SOLVED] Floating point exception error occurs when calculating RASSCF

Hello all, and happy Monday!
I need to use Openmolcas for an optimization work, and I need to read the JOBIPH file generated by cas. But  the log file had a Floating point exception error after reading the JOBOLD file. May I ask how to solve this problem?

I've created the following input file

>>> COPY $CurrDir/$Project-in.RasOrb INPORB


&gateway
 Coord=$Project-in.xyz
 basis=def2-TZVP
 Group=Nosym; 

>>> do while

 &seward 

 >>> if ( iter = 1 ) <<<

 &rasscf 
 lumorb;
 typeindex
 title= Dimer-7AI
 Spin=1;
 Iterations=180,100  
 CIRoot=3 3 1 

>>> COPY $Project.JobIph $Project.JobOld

>>> endif <<<

 &rasscf 
 JobIph; CIREstart
 title= cas14in10
 Spin=1;
 Iterations=180,100  
 CIRoot=3 3 1
 *THRS=1.0e-07 1.0e-03 1.0e-03
 RLXRoot=1 

>>> COPY $Project.JobIph $Project.JobOld
>>> COPY $WorkDir/$Project.JobIph $CurrDir/$Project.JobIph   
>>> COPY $WorkDir/$Project.RasOrb $CurrDir/$Project.RasOrb-out 
   
 &MCLR; Iter=60; 
   
 &ALASKA

 &slapaf;  ITER= 60

* MaxStep=0.05

>>> enddo

And here is my error message
Stop Module: rasscf at Sun Nov 20 01:34:24 2022 /rc=_RC_FLOATING_EXCEPTION_

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Floating point exception error occurs when calculating RASSCF

Can't say without all required files, but I think you have to specify the number of active electrons.

jwyang

Member

Registered: 2022-11-20

Posts: 6

Re: [SOLVED] Floating point exception error occurs when calculating RASSCF

Thank you very much！ This problem is solved！The problem is that the input file was written wrong.