From chemistry-request |-at-| ccl.net Wed Dec 31 13:12:44 2003 Received: from f1n1.spenet.wfu.edu (f1n1.sp2net.wfu.edu [152.17.8.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBVICCTC032136 for ; Wed, 31 Dec 2003 13:12:12 -0500 Received: from wfu.edu (salsbufr-PC.computer.wfu.edu [152.17.84.170]) by f1n1.spenet.wfu.edu (8.11.6p2/8.11.6) with ESMTP id hBVICCT41128 for ; Wed, 31 Dec 2003 13:12:12 -0500 Message-ID: <3FF3117C.8040200.-at-.wfu.edu> Disposition-Notification-To: freddie salsbury Date: Wed, 31 Dec 2003 13:12:12 -0500 From: freddie salsbury Organization: Wake Forest University User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry.-at-.ccl.net Subject: Periodic Boundary Conditions in Gaussian Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=-0.1 required=7.0 tests=USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCler's -- About 1 month ago, I asked if anyone has had much success in G03 with PBC, because we seem unable to run a routine calc with diamond in 3D. Since they we have discovered that 1 or 2D calculations work fine, its just in 3D that things seem to break down. Has anyone succesfully ran a 3D calc with the PBC code in gaussian and with HF? If so would you share with us the input file? The one we've been using is attached below, along with our results. thanks for any assistance, cheers Fred ------------------------------- %chk=diamond2G.chk %mem=1024MB #HF/STO-3G PBC(NKPoint=48,CellRange=20) Pop(Full) diamond test 0 1 C 0.445875 0.445875 0.445875 C -0.445875 -0.445875 -0.445875 TV 1.7835 1.7835 0.0000 TV 1.7835 0.0000 1.7835 TV 0.0000 1.7835 1.7835 ---------------------------------- First, the gaussian output says it turns symmetry off (even if you turn it on, it cannot identify any symmetry). We varied the CellRange from 20 to 50 and obtained the following results: NClRep CellRange Energy Time (min) MaxNCR NMtPBC Convg 10 -74.8774038316 8.01 285 285 0.3482D-04 15 -74.8788470298 7.40 591 591 0.3388D-04 20 -79.7834971028 335.50 1357 1357 0.1513D-02 25 -77.9532971257 47.78 1717 2179 0.1892D-05 30 -78.4667709573 26.46 1721 3185 0.1067D-04 35 -78.8229423341 32.52 1721 4501 0.7331D-05 40 -78.9686326165 43.85 1721 6775 0.2602D-05 45 -86.8332484908 1479.41 1721 8903 0.2117D-03 50 -83.4676895141 1724.68 1721 11387(convergence failure) (the Cellrange=50 ended with an abnormal termination due to failure to converge) The ones that took a long time to run (20 and 45) not only had large Convg values in the SCF, but also in the population analysis had inequivalent carbons. Dr. Freddie Salsbury, Jr. Assistant Professor Department of Physics Wake Forest University Winston Salem, NC 27109 http://www.wfu.edu/~salsbufr http://csb.wfu.edu/(Center for Structural Biology)