Subject: Re: CCL:G:BHandH in G94

From: [email-masked] (Joe Durant)
Date: Mon, 24 Jun 1996 10:50:37 -0800 (PDT)

Hi!

At the risk of getting flamed by the folks at Gaussian I present my
hack to get g94 to run Becke-Half-and-Half/LYP calculations by
explicitly setting the options.  Caveat Emptor!  I have no control
over what the folks at Gaussian do with their codes, so I would be
sure to verify that it gives the expected answer with your revision
before plunging in.

# BLYP 6-31G* iop(5/45=10000500, 5/46=05000500, 5/47=10001000)

BHANDHLYP, explicitly called out

0,1
H
H,1,HH
     Variables:
HH=1.387

Hope this helps!  BTW, in my experience BHANDHLYP has proven to be the
best functional to use for transition state calculations.... the
others that Gaussian provides give surfaces which are too attractive
and barriers which are too low....

Joe

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