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

[H. -J. Werner]

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?
>
>Cheers,
>
>Seth

-- 
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