Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
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".Pages: 1
#1 2023-03-11 02:46:42
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
Root numbers for CASSCF and RASSI
Dear Molcas users:
For the 4f^6 configuration, I get 7 septets, 140 quintets, 588 triplets and 490 siglets via the Weyl’s Formula. If I want to reduce the number of CIROOT for a balance between accuracy and efficiency, how should I set the keyword CIROOT for CASSCF and 'NR OF JOBIPHS' for RASSI? Is there a formula for reducing the root number?
Offline
Pages: 1
Last refresh: Today 17:52:12