[molpro-user] Fwd: molpro questions

Grant Hill HillJG at Cardiff.ac.uk
Fri Jul 6 15:01:53 BST 2007

Begin forwarded message:

> From: "DiLabio, Gino" <Gino.DiLabio at nrc-cnrc.gc.ca>
> Date: 6 July 2007 13:02:48 BDT
> To: <HillJG at cardiff.ac.uk>
> Subject: molpro questions
> Dear Dr. Hill,
> I have a few questions about molpro (I apologize if you are not the  
> person who answers general inquiries and would be grateful if you  
> would pass this message along to those who do).
> I noticed that molpro.2006 does not have the BR functional listed  
> in the user manual while it is listed in the molrpo.2002 manual. Is  
> the functional implemented in 2006? If not, was there a problem  
> with the implementation in molpro.2002?
> Also, I would like to modify the force constants during an  
> optimization run. Is it possible for me to save molpro force  
> constants after one step of a geometry optimization, modify them,  
> read them back into the program and do another optimization step?
> Thanks in advance for your help,
>  Dr. Gino A. DiLabio
>  National Institute for Nanotechnology
>  National Research Council
> 11421 Saskatchewan Drive
>  Edmonton, AB
>  Canada
>  T6G 2M9
> P: 1-780-641-1729
> F: 1-780-641-1601
> E: Gino.DiLabio at nrc.ca
> W: http://www.phys.ualberta.ca/~gdilabio

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