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 2020-02-03 15:54:24
- Leo
- Member
- Registered: 2018-11-20
- Posts: 8
Mayer Analysis of free-valence
Dear all,
is Mayer's calculation of the bond order and free valence index implemented in Molcas or OpenMolcas?
Kindest regards,
Leonardo
Offline
#2 2020-02-27 10:13:16
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 124
Re: Mayer Analysis of free-valence
Leo,
yes, it does. it was released in Molcas 7.8, but due to low interest and some uncertainties in the form of DM, which should be used, it was never advertised.
Offline
Pages: 1
Last refresh: Today 19:51:15