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 2019-10-04 09:13:17
- imardio
- Member
- Registered: 2018-07-27
- Posts: 5
Error using C-PCM with caspt2 in openmolcas
Hi everyone,
I'm running a caspt2 calculation with C-PCM solvation.
It dies with the following error message:
Location: get_dScalar
Data not defined RF Self Energy
Does anyone have an idea?
I'm defining the use of RF in seward and the casscf runs fine. I'm also specifying RFPErt in the raspt2 input. I'm using OpenMolcas
Best regards,
Imardio
Offline
#2 2019-10-04 10:55:09
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Error using C-PCM with caspt2 in openmolcas
You need to use the RunFile from the RASSCF calculation (which contains the RF data). If that's not the problem, you'll have to show a full "working" input, test standard/026 works fine.
Offline
#3 2020-01-14 13:04:10
- mohsenmtt
- Member
- Registered: 2020-01-14
- Posts: 16
Re: Error using C-PCM with caspt2 in openmolcas
how can we specifiy this file?
Offline
#4 2020-01-14 13:33:57
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Error using C-PCM with caspt2 in openmolcas
If you run RASSCF prior to CASPT2 in the same input file, you don't need to specify anything. Otherwise you have to save the file after a RASSCF calculation and copy it to the scratch directory before the CASPT2.
Offline