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 2024-12-31 12:38:18
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 80
How do I optimize primitives?
I have some odd ideas I need to test, and for that I need some rather untypical basis sets.
In particular, I want to optimize primitives for my odd case of interest.
That would mean gradients in respect to primitives, and occasional "orthogonality violated" errors.
(Also, why OrtThr is not an external keyword?)
Is there a program that does all that correctly and automatically, and with necessary checks?
Also, could you please recommend a paper on primitive selection and construction?
I tried exp(x) where x is a linear range, and also I'm thinking of loggrid-style range for x (variable step).
Thank you.
Offline
#2 2025-01-02 14:26:19
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: How do I optimize primitives?
Offline
Pages: 1