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 2018-08-06 12:01:20
- AnthonyD
- Member
- Registered: 2018-08-06
- Posts: 2
[SOLVED] How to print density matrix and overlap matrix of casscf
Dear all,
I need the density matrix and overlap matrix of casscf. Is there any option that has two matrices printed? or which output file provides the data ?
Best Regards,
AD
Offline
#2 2018-08-07 10:30:24
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] How to print density matrix and overlap matrix of casscf
The easiest is to make sure you have HDF5 support enabled. Then the generated *.rasscf.h5 file has both matrices as "AO_OVERLAP_MATRIX" and "DENSITY_MATRIX".
Offline
#3 2018-08-08 11:02:27
- AnthonyD
- Member
- Registered: 2018-08-06
- Posts: 2
Re: [SOLVED] How to print density matrix and overlap matrix of casscf
Thank you very much.
Offline
Last refresh: Today 19:02:24