Re: numerical hessians for ECP


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Posted by Roland Lindh on August 07, 2005 at 14:49:15:

In Reply to: numerical hessians for ECP posted by Mariusz Klobukowski on August 05, 2005 at 04:23:45:

Hi,
since there are analytic gradients you can always use the numerical Hessian as computed by the SlapaF module.

-roland



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if B is 1s22s22p1, what is Li?

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