[molpro-user] Fwd: Re: Variable from FORCE program

[molpro-user]

============ Forwarded message ============
>From : Werner Győrffy<gyorffy at theochem.uni-stuttgart.de>
To : <molpro-user at molpro.net>
Date : Mon, 10 Nov 2014 14:48:29 +0000
Subject : Re: [molpro-user] Variable from FORCE program
============ Forwarded message ============

Dear Alexander, 
 
Better late than never... 
 
Saving the gradient components in variables is possible by using the 
VARSAV directive on the FORCE card. For example, 
 
... 
hf 
force;varsav 
table,gradx,grady,gradz 
 
where gradx(n), grady(n), and gradz(n) are the derivative with respect 
to x, y, and z, respectively, for the n-th atom. (The atoms are in the 
order as printed.) 
 
Regards, 
 
Werner. 
 
On 10/07/2014 01:24 AM, Soudakov, Alexander Vasilyevich wrote: 
> Hello everybody, 
> 
> I was wondering if it is possible to assign a chosen component of the gradient (calculated by FORCE program) to a variable defined in the input file. I am using Molpro 2010.1 and here is a piece of the input file: 
> 
> ... 
> do i=1,#grid 
> ... 
> {force;samc,5112.1} 
> ghx(i) = ??? !- need variable for the x-component of atom H (say, third atom) 
> ... 
> enddo 
> ... 
> table,grid,ghx 
> ... 
> 
> Unfortunately, I couldn’t find anything relevant to my question in the manual. So, I would really appreciate your help! 
> 
> Thanks a lot, 
> 
> Alexander 
> 
> ------------------------------------------ 
> Alexander Soudackov, Ph.D. 
> Research Assistant Professor 
> ------------------------------------------ 
> University of Illinois at Urbana-Champaign 
> Department of Chemistry 
> Roger Adams Lab 371, Box #35-6 
> 600 S Mathews Ave 
> Urbana, IL 61801 
> ------------------------------------------ 
> Phone:    (217) 300-1480 
> Fax:     (217) 244-5943 
> E-mail: asouda at illinois.edu 
> ------------------------------------------ 
> 
> 
> 
> 
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