Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-11-20 20:12:30
- 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
>>> enddoAnd here is my error message
Stop Module: rasscf at Sun Nov 20 01:34:24 2022 /rc=_RC_FLOATING_EXCEPTION_
Offline
#2 2022-11-21 09:22:48
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
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.
Offline
#3 2022-11-21 14:33:14
- 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.
Offline
#4 2023-09-26 14:56:55
- chemmsc2010
- Member
- From: USA
- Registered: 2022-06-27
- Posts: 3
Re: [SOLVED] Floating point exception error occurs when calculating RASSCF
Dear Jwyang,
Would you please share to me how you come up with this issues?
I have same problem running CASPT2 QM/MM dynamics for a macromolecule.
Thank you!
Meseret
Last edited by chemmsc2010 (2023-09-26 14:57:50)
-----
Kind regards,
Meseret
Offline