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 2025-08-16 18:47:46
- hbschlegel
- Member
- Registered: 2025-08-16
- Posts: 2
RASSCF with reduced symmetry
How do I generate guess orbitals for a RASSCF calculation with a lower symmetry from a converged RASSCF calculation with higher symmetry?
Offline
#2 2025-08-17 08:00:21
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,129
Re: RASSCF with reduced symmetry
If "lower symmetry" is "no symmetry" (or C1), then you can use EXPBAS with DESYMMETRIZE keyword, or mort.py (in Tools/mort).
Offline
Pages: 1
Last refresh: Today 21:02:19