SEARCH
TOOLBOX
LANGUAGES
Forum Menu

point charges in zmatrix

From NWChem

Viewed 260 times, With a total of 1 Posts
Jump to: navigation, search

  • Guest -
    Send PM
Is it possible to specify point charges in a z-matrix? For example, I have the following line: "bq 1 b24 4 a62 8 tor1 CHARGE 25.", which gives me an error of "bq DFT atom with no atom type". This seems to work fine with cartesians, but I would prefer to use a z-matrix for this application.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 3
Posts 331
I'm sorry, but this is not possible in our z-matrix input.

Bert

Quote: Nov 18th 10:31 pm
Is it possible to specify point charges in a z-matrix? For example, I have the following line: "bq 1 b24 4 a62 8 tor1 CHARGE 25.", which gives me an error of "bq DFT atom with no atom type". This seems to work fine with cartesians, but I would prefer to use a z-matrix for this application.


Forum >> NWChem's corner >> General Topics



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


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