BSSE energy negative value

From NWChem

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

Click here for full thread
Forum Vet
Threads 10
Posts 1643
charge on molecule?
What is the charge on the aggregate molecule? Is it -1?
Did you set the COSMO charges for the bq centers to zero?
Edited On 6:21:14 PM PST - Thu, Jan 25th 2018 by Edoapra

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