ps. There is a file, C6H6.smol, in jsmol/data that you can test this out
with. The first (default) are EPS; the next are Mulliken.
$ load c6h6.smol
$ print {1.1}.partialCharge.all.pivot
{
"-0.1393379" : 4
"-0.1439464" : 2
"0.1405371" : 4
"0.1415481" : 2
}
$ load "" filter "mulliken"
$ print {1.1}.partialCharge.all.pivot
{
"-0.2392921" : 6
"0.2392921" : 6
}
On Sun, Apr 3, 2016 at 1:36 PM, Robert Hanson <[email protected]> wrote:
> I have changed the documentation to read:
>
> SPARTAN *FILTER "MULLIKEN"* loads Mulliken charges rather than the
> default ESP charges. (ESP charges are better for displaying molecular
> electrostatic potential maps using *isosourface molecular map MEP*.)
>
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
