point charges in zmatrix

3:31:02 PM PST - Fri, Nov 18th 2011
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 Vet

5:10:17 PM PST - Fri, Dec 2nd 2011
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.