Implementation of PBE0 functional in NWCHEM

You are viewing a single post from the thread title above

Click here for full thread

Forum Vet

Threads 7
Posts 1292

9:24:23 AM PDT - Wed, Jul 24th 2013
Guillaume If the Ne energy disagrees, we can exclude the atomic symmetry as a factor. A possible source of discrepancy is the LDA component used by the Correlation PBE functionals. NWChem makes use of the Perdew-Wang 1991 functional for the LDA bit of PBE Correlation, can you tell what is Molpro using? Edo

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