[molpro-user] Re: reaction path following calculation from non-TS point

MHT mht at mrdlab.icas.ac.cn
Thu Aug 3 03:42:57 BST 2006

Dear AGM,

Thank you for your comment.
Yes, the method is steepest descent, but it dose mean that it has to be 
start from the top. This viewpoint need to be further checked.

In some other ab initio packages, the IRC calculation can start from 
non-minimum. LIke re-start IRC calculation or IRC calculation from 
crossing point.

Thank you again for your help!
Have a nice day!

MHT ^_^

On Wed, 2 Aug 2006, Metropoulos wrote:

> The method is steepest descent, so it has to start at the top.  You can find
> the top approximately by optimizing all coordinates, except the ones that
> change as the reaction progresses, and then use the "optg;root,2;method,qsd"
> commands with the previously optimized geometry to nail the saddle point (at
> the MCSCF level).
> Dear All,
> before reaction path following calculation, molpro will check out whether 
> the starting point is TS or not, if not, it will abandon.
> however, I want to do the reaction path following calculation from 
> a non-stationary point, so how to work it out!
> many thanks 

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