Re: Hessian calculation


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Posted by Jellby on March 13, 2007 at 09:56:11:

In Reply to: Hessian calculation posted by Jellby on March 12, 2007 at 18:27:44:

Well, for the numerical Hessian I read the thread "frequency calculation using CASPT2 ???" below and I could get it by adding:

=========================================
>>> Do while

* previous input here

&SLAPAF &END
Numerical
Iterations
0
End of input

>>> End do
=========================================

However, I don't get the Hessian in cartesian coordinates (I need a 6x6 matrix and not a 1x1 one), even if I add the Cartesian keyword. Is there something I'm missing?



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