Re: GU: learning GAMESS source

[Gotthard Saghi-Szabo <gotthard@chem.umd.edu>]

On Wed, 15 May 1996 qiang@euch4e.chem.emory.edu wrote:
...
> By the way, I don't know if u also want to learn about SCF wf. 
> optimization and gradient of SCF?! 'cause otherwise geometry optimization 
> has nothing to do with wf. All it does is collecting gradient and 
> (approximate) hessian from somewhere. 
...

That is only true for numerical methods. To calculate analytical derivatives,
you do have to deal with the wavefunction and its various derivatives.  See
e.g. Peter Pulay's work on the subject. 

Gotthard
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