Posted by Kevin Bartlett on March 14, 2005 at 23:54:28:
I am performing CASPT2 optimization on a fairly small molecule, and I am wondering if it is possible to use caspt2_gradient with slapaf to obtain a numerical hessian?
Kevin Bartlett
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if B is 1s22s22p1, what is Li?
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Comments: : I am performing CASPT2 optimization on a fairly small molecule, and I am wondering if it is possible to use caspt2_gradient with slapaf to obtain a numerical hessian? : Kevin Bartlett