DFT Calculations converge ok in direct mode but not when integrals are stored incore

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search
Forum >> NWChem's corner >> Running NWChem >> DFT Calculations converge ok in direct mode but not when integrals are stored incore

Click here for full thread
Forum Vet
Threads 3
Posts 880
2:12:16 PM PDT - Thu, Apr 16th 2015
Cristián
Please remove the line
semidirect memsize 1500000000 filesize 0
from your first input file, since
1) it has no effect on the SCF when CD basis set is used
2) it's used only when the starting guess is generated and, as you can see,
it has the adverse effect of generating a poorer guess than the default one.

My suggestion is not to play with the semidirect options, since -- as you can see -- can have unpredictable effects on the calculation accuracy
Edited On 2:12:35 PM PDT - Thu, Apr 16th 2015 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
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id5846"