saddle point optimization

[Paul Fleurat-Lessard]

Hi,

>  I am trying to calculate a saddle point geometry at a level beyond
> CASSCF, say RS2 or MRCI. I obtain a hessian at the CASSCF level and
> then try the optimization with an input that looks like:
>
>  ....
>  ....
>
>   rs2c;
>   optg;
>   root,2;
>   hstart,5300.2;
>
>  Is there a way to do this properly with Molpro ?

	If I remember well what I have done in CCSD(T) some months ago,
you have to specify that you DO NOT want to calculate the hessian
numerically by adding NumHess,-1.
	Hope this helps,

	Paul.

_________________________________________________________________________
Dr Fleurat-Lessard Paul               e-mail:           pfleura at gwdg.de
Max Planck Institut Fur Stromungsforschung
Bunsenstrasse,10                       Phone: (Int code) 49 551 5176 727
37073 Gottingen, Germany               Fax  : (Int code) 49 551 5176 712
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