From NWChem
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| 4:59:58 PM PST - Fri, Feb 3rd 2012 |
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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
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 10:18:27 PM PST - Sun, Feb 5th 2012 |
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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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