From chemistry-request-!at!-ccl.net Tue May 17 13:13:28 2005
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From: "Gabor I. Csonka" <csonka!at!web.inc.bme.hu>
To: "'Heidi Rohwer'" <heidi.rohwer!at!aci.uni-heidelberg.de>, <CHEMISTRY!at!ccl.net>
Subject: CCL RE: DFT functionals with varying amounts of HF exchange
Date: Tue, 17 May 2005 18:07:11 +0200
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Hello Heidi,

Try this:
IOp(3/76=0800002000)

This will add 20% exact exchange.

IOp(3/76=0750002500)

This will add 25% exact exchange.
Etc.

Best regards, Gabor I. Csonka

> -----Original Message-----
> 
> I am trying to do some DFT calculations with the BLYP functional,
> varying the amount of HF exchange using the Gaussian IOps.
> According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77
> and 3/78 are used for this. To quote the relevant section fron the Users
> References:
>