Estimating influence of spin-orbit effects on reaction energy?

From NWChem

Viewed 322 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1

   I am very new to using NWChem and I have been going through the manual. I have two quick(ish) questions:

A) Is it correct to say that I get the influence of spin-orbit effects by taking the energy difference between the results obtained from:

                task dft energy (with DK3FULL) and task sodft energy (with DK3FULL)

B) The basis set requirements seem to be problematic for the elements near the end of the periodic table. Does it make sense to use the Jorge-TZP-DKH basis sets for Th, U and Np? Specifically in the sodft calculations?

B2) The Jorge-TZP-DKH basis sets do not have a manuscript reference in the basis set xchange. Is it enough to simply cite the BSX references?


Forum Regular
Threads 61
Posts 291
I am afraid your question is not clear.
Edited On 5:51:03 AM PST - Fri, Nov 15th 2019 by Xiongyan21

Forum >> NWChem's corner >> General Topics

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

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