[molpro-user] Variable from FORCE program

[Tatiana Korona]

Hi,

It seems that there is no variables saving gradient components, at least I tried

hf
forces
show,* ! < shows all variables

and "show" did not show any gradient-related molpro variables, so a bit of 
programming is unavoidable in this case.

Best wishes,

Tatiana


On Mon, 6 Oct 2014, 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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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND