FREEZE atomic

From NWChem

Viewed 2411 times, With a total of 1 Posts
Jump to: navigation, search

Gets Around
Threads 27
Posts 51
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)?


  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Send PM
Forum Regular
Threads 4
Posts 200
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.


Forum >> NWChem's corner >> NWChem functionality

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC