point charges

From NWChem

Viewed 2978 times, With a total of 2 Posts
Jump to: navigation, search

  • Guest -
    Send PM
I would like to include circa 2000 point charges in my calculations, but nwchem quits with a message
momint0: maxbqtype too small 21
if the number of bq centers is larger than 20. Is there a way to increase the number of bq centers?

Arek

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
It is not the issue that it cannot do more centers, just not more types of centers. I assume you gave each point charge a different name, like bqCl, bqO, bqO1, bqO2, etc. If they are point charges, simply do something like bqH for all of them, do not associate a basis set with it and give them a charge. We have an alternative approach available, defining a bq block separately from the geometry. This should be available in our upcoming development release.

Bert

Quote: Apr 7th 6:39 pm
I would like to include circa 2000 point charges in my calculations, but nwchem quits with a message
momint0: maxbqtype too small 21
if the number of bq centers is larger than 20. Is there a way to increase the number of bq centers?

Arek

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 209
Hi Arek,

Please download the latest NWChem 6.0 tar. We patched a few issues including a couple involving the Bq charges. Can you send me your input file as well ?

Best,
Niri
niri.govind@pnl.gov


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC