Pople basis sets in NWChem 6.6

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 1
Posts 3
Did something change in the basis set reference files going from NWChem 6.5 to 6.6? I was using NWChem on two different systems (one at 6.5 and the other at 6.6) and noticed differing results for the same calculation. Looking at the basis set files in src/basis/libraries, I find the 6-31gs file in 6.5 declares the basis set as CARTESIAN but in 6.6 the basis set is declared SPHERICAL.

Did I miss something here? Thanks.

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