AMBER Archive (2001)

Subject: esp with gamess-usB

From: Uwe Richter (uwe_at_fmp-berlin.de)
Date: Wed Sep 19 2001 - 08:05:26 CDT

Dear Amber people,

I'm sure many of you calculate the ESP needed for RESP
with the GAMESS-US package. Therefore I'm putting my
question in this mailing list and not in CCL.
The number of ESP points punched out by GAMESS seems
to be quite small, at least compared to the number of points
generated e.g. by Molden, although the same number
of layers, the same scale factor as well as the same
increment for successive shells were used. May be it's
just the different point density, but I doubt that.
I rather think gamess punches out only the points from
one layer. If this is true, how can I force gamess
to print all esp points?
What are the units in the .dat or .punch file of the
coordinates of the esp points and of the esp itself,
and what unit does resp take?

Thank you very much in advence,
Uwe