saddle point optimization

James A.J. Fitzpatrick j.fitzpatrick at
Mon Aug 12 10:10:46 BST 2002

Dear Ramon,,

I as I recall, MRCI and RS2/3 have no analytical derivatives so the 
geometry optimisation has to be done numerically. As for whether you can

do what you want, I do not think it is possible, but I have never 

specifically tried this so I could be wrong.

Good luck,

James A.J. Fitzpatrick
Laser Chemistry and Dynamics Group
School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK.
Telephone (Office) : +44 117 928 9938,
Telephone (Lab)    : +44 117 928 8187
Fax : +44 117 925 0612

E-mail : j.fitzpatrick at
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