[molpro-user] Is there advantage to using RS2 gradient program for SA-MCSCF gradients?

H. -J. Werner werner at theochem.uni-stuttgart.de
Fri Oct 13 07:36:44 BST 2006

You can use it with generally contracted basis sets, which is
not possible otherwise.
Joachim Werner
On Fr, 13 Okt 2006, Dr. Seth Olsen wrote:

>Hi Molpro-Users,
>Is there any advantage to using the RS2 gradient program to calculate 
>state averaged MCSCF gradients?  The manual mentions that it can be 
>done, but is it advisable?

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de

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