From chemistry-request: at :ccl.net Tue May 17 13:13:28 2005
Received: from ns.bme.hu (ns.bme.hu [152.66.116.1])
	by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4HHDOJm030711
	for <CHEMISTRY!at!ccl.net>; Tue, 17 May 2005 13:13:24 -0400
Received: from localhost (localhost [127.0.0.1])
	by ns.bme.hu (Postfix) with ESMTP id 5A7513E3B97;
	Tue, 17 May 2005 18:07:14 +0200 (CEST)
Received: from ns.bme.hu ([127.0.0.1])
 by localhost (ns.bme.hu [127.0.0.1]) (amavisd-new, port 10024) with LMTP
 id 21642-02-12; Tue, 17 May 2005 18:07:14 +0200 (CEST)
Received: from wide (the.inc.bme.hu [152.66.63.76])
	by ns.bme.hu (Postfix) with ESMTP id C1E4D3E3B55;
	Tue, 17 May 2005 18:07:13 +0200 (CEST)
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
MIME-Version: 1.0
Content-Type: text/plain;
	charset="US-ASCII"
Content-Transfer-Encoding: 7bit
X-Mailer: Microsoft Office Outlook, Build 11.0.6353
In-Reply-To: <4289B3D0.6070308!at!aci.uni-heidelberg.de>
Thread-Index: AcVawFENTchwhSwzQPKt83aqqFj1YAAObVug
X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180
Message-Id: <20050517160713.C1E4D3E3B55!at!ns.bme.hu>
X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed 
	version=3.0.3
X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net

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:
>