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".#1 2021-08-06 11:33:14
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 62
Atomic term symbols from embedded cluster calculations
Dear Users,
I run some calculations involving Pr3+ ion in an AIMP embedding. The molecule is PrO6.
Is there a way to obtain atomic term symbols for every RASSCF root (an external code maybe)?
The orbitals of interest are mostly Pr 4f (albeit with some admixture of oxygen orbitals), and thus can be considered atomic-like.
Thanks.
Andrew
Offline
Last refresh: Today 07:44:12