BNL UV calcuation error "one spin state at a time"

From NWChem

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

Click here for full thread
Forum Regular
Threads 1
Posts 185
You need to add NOTRIPLET to your TDDFT block, if you are interested in the singlet excited state; otherwise, you need to add NOSINGLET to the TDDFT block if you are interested in the triplet excited state.

Best,
Sean


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