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 ; 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" To: "'Heidi Rohwer'" , 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: >