ccCA Energies

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Just Got Here
Threads 2
Posts 2
How is the ccCA-PS3 reference energy calculated? I have followed the recipe in the referenced paper, but can not match the value in the output file.

Also, do the total ccCA energies include the ZPE correction?


"Scott Kirkby Apr 1st 10:04 pm Local Time"

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

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