VMD-L Mailing List

From: Daniel Fellner (dfel694_at_aucklanduni.ac.nz)
Date: Mon Jun 08 2020 - 23:15:15 CDT

Hi all,

I'm having some difficulty deriving appropriate partial charges. The
charges don't seem to match chemical intuition and differ significantly
from the CGenFF-assigned charges (when not specifically excluded) for even
low penalty atom types.

Upon reading the Gaussian output files, I actually only find Mulliken
charges in the output. I was under the impression that Mulliken charges are
not suitable for such uses. Is the Gaussian input script writer perhaps not
providing the correct keywords for my version of Gaussian (09-D.01)?

As an example, the input line for the MP2 calculation reads:

*# MP2/6-31G* SCF=Tight Density=Current*

*Daniel Fellner BSc(Hons)*
PhD Candidate
School of Chemical Sciences
University of Auckland
Ph +64211605326