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

[Werner Győrffy]

Dear David,

Instead of using the solution in

http://www.molpro.net/pipermail/molpro-user/2008-September/002606.html

you can try to use MATROP as I described in the response to your 
previous question a month ago:

http://www.molpro.net/pipermail/molpro-user/2015-February/006329.html

It is straightforward and might happen to be faster.

Regards,

Werner.


On 03/04/2015 01:31 AM, David Cerutti wrote:
> Hello,
>
> I have been using the solution described here to compute electrostatic
> properties of molecules:
>
> http://www.molpro.net/pipermail/molpro-user/2008-September/002606.html
>
> 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?
>
> Thanks!
>
> Dave
>
>
>
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