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".#1 2021-03-03 13:23:03
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 86
SCF: Number of density matrices in core / orbital deletion
Dear Users,
I'm trying to reproduce some results from Molcas 7, and I've noticed a feature in SCF that seems to be undocumented.
Namely, "Number of density matrices in core" reported in the SCF output (inside the code it is a nMem variable) is 5 in the current OpenMolcas and 40 in Molcas 7.8.
Is there a keyword to specify or influence this parameter?
Some of the other differences I've managed to treat with keywords.
Thank you.
Andrew
Last edited by andrewshyichuk (2021-03-03 18:55:21)
Offline
#2 2021-03-03 18:54:55
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 86
Re: SCF: Number of density matrices in core / orbital deletion
A small update: apprently, "Number of density matrices in core" does not matter much.
However, orbital deletion in SCF differs significantly between OpenMolcas 19.11 (d7828899) and 21.02 (33e08409), with exactly the same input.
Please check if this is intended.
Example attached: https://www.dropbox.com/s/aiuf3u3be4l27 … e.zip?dl=0
Offline