<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"><html><head><meta content="text/html;charset=UTF-8" http-equiv="Content-Type"></head><body ><div style='font-size:10pt;font-family:Verdana,Arial,Helvetica,sans-serif;'><br><div class="zmail_extra"><div id="1"><br>============ Forwarded message ============<br>From : Werner Győrffy<gyorffy@theochem.uni-stuttgart.de><br>To : <molpro-user@molpro.net><br>Date : Mon, 10 Nov 2014 14:48:29 +0000<br>Subject : Re: [molpro-user] Variable from FORCE program<br>============ Forwarded message ============<br></div><blockquote style="border-left: 1px solid #0000FF; padding-left: 6px; margin:0 0 0 5px">Dear Alexander, <br> <br>Better late than never... <br> <br>Saving the gradient components in variables is possible by using the <br>VARSAV directive on the FORCE card. For example, <br> <br>... <br>hf <br>force;varsav <br>table,gradx,grady,gradz <br> <br>where gradx(n), grady(n), and gradz(n) are the derivative with respect <br>to x, y, and z, respectively, for the n-th atom. (The atoms are in the <br>order as printed.) <br> <br>Regards, <br> <br>Werner. <br> <br>On 10/07/2014 01:24 AM, Soudakov, Alexander Vasilyevich wrote: <br>> Hello everybody, <br>> <br>> 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: <br>> <br>> ... <br>> do i=1,#grid <br>> ... <br>> {force;samc,5112.1} <br>> ghx(i) = ??? !- need variable for the x-component of atom H (say, third atom) <br>> ... <br>> enddo <br>> ... <br>> table,grid,ghx <br>> ... <br>> <br>> Unfortunately, I couldn’t find anything relevant to my question in the manual. So, I would really appreciate your help! <br>> <br>> Thanks a lot, <br>> <br>> Alexander <br>> <br>> ------------------------------------------ <br>> Alexander Soudackov, Ph.D. <br>> Research Assistant Professor <br>> ------------------------------------------ <br>> University of Illinois at Urbana-Champaign <br>> Department of Chemistry <br>> Roger Adams Lab 371, Box #35-6 <br>> 600 S Mathews Ave <br>> Urbana, IL 61801 <br>> ------------------------------------------ <br>> Phone: (217) 300-1480 <br>> Fax: (217) 244-5943 <br>> E-mail: <a subj="" mailid="asouda%40illinois.edu" href="mailto:asouda@illinois.edu" target="_blank">asouda@illinois.edu</a> <br>> ------------------------------------------ <br>> <br>> <br>> <br>> <br>> _______________________________________________ <br>> Molpro-user mailing list <br>> <a subj="" mailid="Molpro-user%40molpro.net" href="mailto:Molpro-user@molpro.net" target="_blank">Molpro-user@molpro.net</a> <br>> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a> <br>> <br></blockquote><br></div><br></div></body></html>