[molpro-user] Can I get electrostatics over a whole grid?

David Cerutti david.cerutti at schrodinger.com
Wed Mar 4 00:31:43 GMT 2015


I have been using the solution described here to compute electrostatic
properties of molecules:


I have written python scripts to help automate the process and produce as
many points as I want for a particular conformation.  However, it still
seems rather slow and there are situations where I might want many more
points, spaced on a dense grid surrounding the molecule.  Think of a 0.2A
grid, or thereabouts.  On the order of millions of points for one molecule
in a single conformation.  Gaussian can do this in a matter of minutes;
ORCA can do it but it's a tad slower.  Does anyone know of a way to do this
with MolPro?


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