numerical hessians for ECP


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Posted by Mariusz Klobukowski on August 05, 2005 at 04:23:45:

Is any way to make molcas calculate vibrational frequencies when ecp's are used? The manual says that hessians (via mckinley) cannot be calculated for ecp's. Is there an undocumented feature in molcas that would allow to calculate hessian (and vibrational frequencies) from the finite differences of gradients?

Mariusz


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if B is 1s22s22p1, what is Li?

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