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".Pages: 1
#1 2025-06-21 12:36:13
- Sihan Zhang
- Member
- Registered: 2025-05-15
- Posts: 6
Principle Supsym in RASSCF
I am not running some Oh system via RASSCF, I want to learn in which optimization step the Supsym works. The manual says, "This input is used to restrict possible orbital rotations." Is that mean, for example, I have a RAS space for orbital 1 8 in irrep 2, the optimization will not switch the active space to 7 8, but the orbitals and CI are still optimized.
Offline
#2 2025-07-04 09:20:21
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 55
Re: Principle Supsym in RASSCF
In molcas you anyway choose number inactive/active/virtual orbitals with respect to irreps, so this numbers cannot change during the optimization.
With supsym you can effectively further forbid mixing between some of the orbitals within the same irrep.
Offline
Pages: 1