AMBER Archive (2004)

Subject: Re: AMBER: RESP calculation with different multiplicities

From: FyD (fyd_at_u-picardie.fr)
Date: Thu Aug 26 2004 - 13:09:18 CDT

Dear Sebastian,

> I am trying to calculate RESP partial charges using RED-vII program.
> This program run Gaussian calculations considering the system multiplicity=1
> by default. Can anybody tell me what I have to change in the program
> RED.pl or RED-vII.pl to consider a different multiplicity?

Just create a new variable $MULT_VAL in the MAIN PROGRAM section (at the end)
similarly to the $CHR_VAL one

$CHR_VAL = "3";
$MULT_VAL= "Your value";

and introduce this new R.E.D. variable in the GAMESS/Gaussian minimization/MEP
inputs.

i.e something like for GAMESS
ICHARG=$CHR_VAL MULT=$MULT_VAL
instead of
ICHARG=$CHR_VAL MULT=1

i.e. something like for Gaussian:
printf JOB1_FILE ("Optimization %s \n\n%s %s \n",$TITLE,$CHR_VAL,$MULT_VAL);
instead of
printf JOB1_FILE ("Optimization %s \n\n%s 1 \n",$TITLE,$CHR_VAL);

Same idea for QM MEP input...

I think it should work.

Regards, Francois

PS
We can introduce a multiplicity variable in R.E.D.-II but I think it is very
simple to do it copying what has been done for the $CHR_VAL one...

 --
F.-Y. Dupradeau
Faculte de Pharmacie, UPJV, Amiens, France
The Scripps Research Institute, San Diego, USA
 --
http://www.u-picardie.fr/labo/lbpd/fyd.htm
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