FREEZE atomic
Gets Around
4:59:58 PM PST - Fri, Feb 3rd 2012
I was wondering about pros and cons of freezing in TDDFT. How does that affect results, e.g. it speeds up calculation with
FREEZE atomic
what's what's the drawback (or none)?

thanks

Forum Regular
10:18:27 PM PST - Sun, Feb 5th 2012
Hi Jonas,

There are no drawbacks. This just freezes out atomic-like core states that are not relevant if you are looking at valence excitations.

Best,
-Niri


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