Posted by Takao Kobayashi on March 02, 2006 at 09:37:59:
In Reply to: Re: MS-CASPT2 numerical gradient posted by Roland Lindh on February 27, 2006 at 08:46:15:
I would like to calculate "Multi-State"-CASPT2 gradients of NOT an upper state BUT a LOWER state. We can calculate only "State-Specific"-CASPT2 gradients of the "Highest" state by default CASPT2_Gradient.
Is it possible to calculate "Multi-State"-CASPT2 gradients of ANY TARGET state which is NOT the highest state?
Takao Kobayashi