From daizadeh@kappa.ucdavis.edu Sun Apr 5 16:22:28 1998 Received: from kappa.ucdavis.edu for daizadeh@kappa.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id PAA19662; Sun, 5 Apr 1998 15:34:26 -0400 (EDT) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id MAA21336 for chemistry@www.ccl.net; Sun, 5 Apr 1998 12:40:49 -0700 From: "Iraj Daizadeh" Message-Id: <9804051240.ZM21334@kappa.ucdavis.edu> Date: Sun, 5 Apr 1998 12:40:49 -0700 In-Reply-To: "E. Lewars" "CCL:RESPONSE TO EHM REF REQUEST" (Mar 22, 2:30pm) References: <199803221930.OAA05752@alchemy.chem.utoronto.ca> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: E=H1 + H2 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Is there a way in Gaussian to print out the one-electron and two-electron contributions to the total electronic energy where the total electronic energy = energy(UHF) - energy(nuclear). Thanks in advance. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu From gostowskir@apsu01.apsu.edu Sun Apr 5 19:22:30 1998 Received: from apsu02.apsu.edu for gostowskir@apsu01.apsu.edu by www.ccl.net (8.8.3/950822.1) id TAA20104; Sun, 5 Apr 1998 19:02:40 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01IVIPB58SAO0020PR@APSU02.APSU.EDU> for chemistry@www.ccl.net; Sun, 5 Apr 1998 18:01:24 CST Date: Sun, 05 Apr 1998 18:04:17 -0500 From: Rudy Gostowski Subject: symmetry in the GAMESS input file To: CCL LIST Message-id: <01IVIPB59L820020PR@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal Using BABEL the following input file was created. Must the "Put symmetry info here" line be replaced with some symmetry info ? Can it be left blank ? What if the molecule has no symmetry ? Should any other changes be made before this file can be used ? $CONTRL COORD=CART UNITS=ANGS $END $DATA A:\output.gam Put symmetry info here C 6.0 0.00000 0.00000 0.00000 C 6.0 1.44990 0.00000 0.00000 C 6.0 1.88180 1.37570 0.00000 C 6.0 3.15160 1.94710 -0.03300 C 6.0 0.72650 2.23820 0.00500 C 6.0 0.86040 3.61240 -0.00480 C 6.0 -0.45800 1.37440 0.00900 C 6.0 2.14900 4.16380 -0.02630 C 6.0 3.27390 3.34020 -0.04400 C 6.0 2.29480 -1.15890 -0.01940 C 6.0 1.97670 -2.27100 -0.81880 C 6.0 3.46220 -1.21400 0.76570 C 6.0 2.79950 -3.39340 -0.83880 C 6.0 -1.80760 1.66820 0.02100 C 6.0 -0.93670 -1.02440 0.01810 C 6.0 3.94940 -3.43730 -0.05150 C 6.0 4.27520 -2.34420 0.75300 C 6.0 -2.30110 -0.71010 0.02690 C 6.0 -2.73250 0.61340 0.02910 H 1.0 -0.61350 -2.07670 0.03210 H 1.0 -3.04120 -1.52470 0.03720 H 1.0 -3.80950 0.83900 0.04400 H 1.0 -2.15730 2.71110 0.02680 H 1.0 4.05080 1.31330 -0.05980 H 1.0 -0.02460 4.26550 0.00220 H 1.0 2.27100 5.25730 -0.03250 H 1.0 4.27760 3.79150 -0.06790 H 1.0 2.53880 -4.24950 -1.47960 H 1.0 4.59650 -4.32670 -0.06400 H 1.0 5.17910 -2.37220 1.38010 H 1.0 3.72150 -0.35850 1.40930 H 1.0 1.07330 -2.24180 -1.44880 $END Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 931-648-7624 FAX 931-648-5996 gostowskir@apsu01.apsu.edu