[Pw_forum] BFGS

[Silviu Zilberman]

Hi,

Is there a way to feed an initial guess of the Hessian in the BFGS 
structural relaxation, instead of the (presumably) default unity matrix?

Thanks, Silviu.

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Zilberman Silviu, PhD
 
213 Frick Laboratory, Department of Chemistry 
Princeton University
Princeton, NJ 08544
 
phone: 609-258-1834
fax:   609-258-6746
silviu at Princeton.EDU
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