[molpro-user] Variable from FORCE program

[Soudakov, Alexander Vasilyevich]

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

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Alexander Soudackov, Ph.D.
Research Assistant Professor
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University of Illinois at Urbana-Champaign
Department of Chemistry
Roger Adams Lab 371, Box #35-6
600 S Mathews Ave
Urbana, IL 61801
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Phone:	(217) 300-1480
Fax: 	(217) 244-5943
E-mail: asouda at illinois.edu
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