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point charges in zmatrix

From NWChem

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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
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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.


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