From sschulz@weasel.chemie.fu-berlin.de Wed Sep 10 09:23:16 1997 Received: from weasel.chemie.fu-berlin.de for sschulz@weasel.chemie.fu-berlin.de by www.ccl.net (8.8.3/950822.1) id IAA12803; Wed, 10 Sep 1997 08:27:24 -0400 (EDT) Received: (from sschulz@localhost) by chemie.fu-berlin.de (8.7.1/8.7.1) id OAA16600; Wed, 10 Sep 1997 14:27:22 +0200 (METDST) Date: Wed, 10 Sep 1997 14:27:21 +0200 (METDST) From: Stefan Schulz To: chemistry@www.ccl.net Subject: CIS question for GAUSSIAN94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am trying to do some very simple GAUSSIAN94 CIS/6-311++G(d,p) calculations for the first excited state of NaNH3 (C3V - symmetry) which has spin multiplicity 2 and spatial symmetry E. My input looks like this: #P CIS(NSTATES=3,ROOT=1)/6-311++G(d,p) UNITS=(ANG,DEG) GFINPUT IOP(6/7=3) sodium-ammonia excited states 0 2 Na N Na R H1 N R1 Na THETA H2 N R1 Na THETA H1 120.0 H3 N R1 Na THETA H1 -120.0 R 2.59296852 R1 1.01379999 THETA 108.25124277 Although everything seems to work fine there are two points in the following lines of output which still give me some trouble: 1) What does this mean: Convergence on expansion vectors, NOT on wavefunctions! 2) Why is Gaussian unable to determine the spin multiplicity of the excited states? (Both spin and spacial symmetry are determined correctly for the ground state : 2-A1) Can anybody give me some advice on these problems ??? I will be grateful for any advice or hint on this problem. I have already checked www.gaussian.com =-=-=-=-this message is transmitted on 100 % recycled electrons-=-=-=-= | | | | sschulz@chemie.fu-berlin.de | Stefan Schulz | | Tel. ++49/30/838 3348 | FU Berlin - Theoretical Chemistry | | ++49/30/838 2351 | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= OUPUT SECTION (excerpt): ========================= Convergence on expansion vectors, NOT on wavefunctions! *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 -0.2376 -2.8373 0.0000 0.2988 2 -2.8373 0.2376 0.0000 0.2988 3 0.0000 0.0000 -2.4685 0.2590 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0098 0.1175 0.0000 0.1675 2 0.1175 -0.0098 0.0000 0.1675 3 0.0000 0.0000 0.1468 0.2252 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.6525 0.0546 0.0000 2 0.0546 0.6525 0.0000 3 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -E 1.5046 eV 824.04 nm f=0.2988 11A -> 14A 0.70608 11A -> 17A 0.66651 11A -> 23A -0.20883 This state for optimization and/or second-order correction. Total Energy, E(Cis) = -218.013605359 Copying the Cisingles density for this state as the 1-particle RhoCI density. Excited State 2: ?Spin -E 1.5046 eV 824.04 nm f=0.2988 11A -> 13A 0.70608 11A -> 16A 0.66651 11A -> 22A -0.20883 Excited State 3: ?Spin -A1 1.7348 eV 714.69 nm f=0.2590 11A -> 12A 0.79583 11A -> 18A 0.57207 11A -> 19A -0.10003 11A -> 24A 0.13997 From kotelyan@plmsc.psu.edu Wed Sep 10 10:23:19 1997 Received: from plmsc.psu.edu for kotelyan@plmsc.psu.edu by www.ccl.net (8.8.3/950822.1) id KAA13149; Wed, 10 Sep 1997 10:08:35 -0400 (EDT) Received: (from kotelyan@localhost) by plmsc.psu.edu (8.8.2/8.8.2) id KAA18328; Wed, 10 Sep 1997 10:08:01 -0400 (EDT) Date: Wed, 10 Sep 1997 10:08:01 -0400 (EDT) From: Mike Kotelyanskii To: CHEMISTRY@www.ccl.net Subject: Inorganic crystal structures In-Reply-To: <199709092312.TAA15185@helix.nih.gov> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Is anybody aware of the database, or other source of the crystal structures (lattice symmetry groups, lattice parameters, moduli??) of the inorganic compounds like SiC, aluminium, zinc and other oxides, particularly, III-V groups elements and compounds, Thank you Michael ------------------------------------------------------------------------------- Michael J. Kotelyanskii Phone (814) 863 43 81 Polymer Science Program FAX (814) 865 29 17 Department of Materials Science and Engineering kotelyan@plmsc.psu.edu Pennsylvania State University University Park, PA 16802, USA -------------------------------------------------------------------------------- From berriz@chasma.harvard.edu Wed Sep 10 11:23:16 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id KAA13409; Wed, 10 Sep 1997 10:44:27 -0400 (EDT) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA14705; Wed, 10 Sep 1997 10:43:34 -0400 Date: Wed, 10 Sep 1997 10:43:34 -0400 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9709101443.AA14705@chasma.harvard.edu> To: chemistry@www.ccl.net Subject: [Q] for users of PSC's T3E Dear netters, I have an account on the Cray T3E at the Pittsburgh Supercomputer Center, which I use remotely from my office in Cambridge, MA. I would like to communicate with other *remote* users (preferably not affiliated with the PSC) about their experiences with this system. I am very concerned about the exceedingly slow performance of crucial interactive X-window tools such as Cray's multiprocess debugger TotalView. I'm trying to determine whether the problems I'm having are widespread or unique to my setup, and if the former, whether other users have found acceptable workarounds. Since this is somewhat off-topic, please e-mail me directly. Thank you. Gabriel Berriz berriz@chasma.harvard.edu From duca@tigger.cc.uic.edu Wed Sep 10 13:23:20 1997 Received: from tigger.cc.uic.edu for duca@tigger.cc.uic.edu by www.ccl.net (8.8.3/950822.1) id NAA14046; Wed, 10 Sep 1997 13:07:50 -0400 (EDT) Received: from localhost (duca@localhost) by tigger.cc.uic.edu (8.8.5/8.8.5) with SMTP id MAA158502 for ; Wed, 10 Sep 1997 12:07:48 -0500 Date: Wed, 10 Sep 1997 12:07:47 -0500 (CDT) From: Jose Santiago Duca To: CHEMISTRY@www.ccl.net Subject: about review_3 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, this short e-mail is to find out about the web address where to find the review_3 software (or newer) because I lost it. Thank you in advance, Jose S. Duca, PhD QSAR and Molecular Modeling Laboratory Dept. of Medicinal Chemistry and Pharmacognosy College of Pharmacy University of Illinois at Chicago 833 South Wood St. (M/C 781) Chicago, IL 60612-7231 Voice: (312)996-6004 Fax: (312)996-7107 From roberson@kemibm.kemi.aau.dk Wed Sep 10 13:49:44 1997 Received: from kemibm.kemi.aau.dk for roberson@kemibm.kemi.aau.dk by www.ccl.net (8.8.3/950822.1) id MAA13974; Wed, 10 Sep 1997 12:44:39 -0400 (EDT) From: Received: by kemibm.kemi.aau.dk (AIX 3.2/UCB 5.64/4.03) id AA21506; Wed, 10 Sep 1997 18:01:36 +0200 Date: Wed, 10 Sep 1997 18:01:36 +0200 Message-Id: <9709101601.AA21506@kemibm.kemi.aau.dk> To: CHEMISTRY@www.ccl.net Subject: SGI Octane workstation Wise Ones, We are looking into the purchase of a workstation for running gaussian, with the intention of studying transition-metal catalysed organic reactions. We have our eyes on the SGI Octane workstation with two R10000 chips, 128MB RAM, and 4GB disk. I would appreciate e-mail from anyone who has experience with this machine, regarding whether the basic configuration is adequate for the sort of calculations we wish to perform or whether upgrades will be advisable. MJR From angel@fluor.quimica.uniovi.es Wed Sep 10 15:23:20 1997 Received: from fluor.quimica.uniovi.es for angel@fluor.quimica.uniovi.es by www.ccl.net (8.8.3/950822.1) id PAA14617; Wed, 10 Sep 1997 15:10:52 -0400 (EDT) Received: from fluor.quimica.uniovi.es (angel@localhost [127.0.0.1]) by fluor.quimica.uniovi.es (8.6.12/8.6.9) with ESMTP id VAA15496; Wed, 10 Sep 1997 21:09:51 +0200 Sender: angel@fluor.quimica.uniovi.es Message-ID: <3416F07A.A697B262@fluor.quimica.uniovi.es> Date: Wed, 10 Sep 1997 21:09:47 +0200 From: "Angel =?iso-8859-1?Q?Mart=EDn=20Pend=E1s?=" Organization: University of Oviedo X-Mailer: Mozilla 4.02b7 [en] (X11; I; Linux 2.0.24 i586) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Band Structure code Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am interested in obtaining reasonable analytical periodic electron densities of simple metals (Li, Ca, etc) in order to apply Bader's formalism to pure metallic crystals. However, it seems quite difficult to find any solid state physics code that uses some flavor of Plane Wave expansion. Could anyone inform me about any (freeware, shareware, etc) code or package meeting my needs? -- \|/ |^.^| ----OOO--\_/--OOO------------------------------------------------------ | Oh, The cheapness of mindless Angel Martin Pendas | calculation in modern age Professor of Chemistry | Dpto. Quimica Fisica y Analitica. | Roger Penrose, Univ. de Oviedo | The Emperor's new mind 33006 Oviedo. SPAIN | ----------------------------------------------------------------------- e-mail: angel@fluor.quimica.uniovi.es angel@carbono.quimica.uniovi.es voice: (int) 34 8 5103037 fax: (int) 34 8 5103125 www: http://www.uniovi.es/~quimica.fisica/qcg/amp/amp.html ----------------------------------------------------------------------- From norge@karin.fmq.uh.edu.cu Wed Sep 10 19:23:20 1997 Received: from ceniai.net.cu for norge@karin.fmq.uh.edu.cu by www.ccl.net (8.8.3/950822.1) id SAA15565; Wed, 10 Sep 1997 18:33:15 -0400 (EDT) Received: from ceniai.inf.cu(really [169.158.128.138]) by ceniai.net.cu via sendmail with esmtp id for ; Wed, 10 Sep 1997 17:09:41 -0400 (CDT) (Smail-3.2 1996-Jul-4 #2 built 1997-Jul-17) Received: from fmq.uh.edu.cu by ceniai.inf.cu with bsmtp (Smail3.2) id m0x8tja-000AvbC; Wed, 10 Sep 1997 16:51:34 -0400 (CDT) Received: from karin.fmq.uh.edu.cu by ffuh with smtp (Smail3.1.29.1 #23 fisuh.fmr.uh.cu ) id m0x8syh-000KgiC; Wed, 10 Sep 97 16:03 CDT Received: (from norge@localhost) by karin.fmq.uh.edu.cu (8.6.12/8.6.9) id QAA08703; Wed, 10 Sep 1997 16:10:23 -0400 Date: Wed, 10 Sep 1997 16:10:22 -0400 (CDT) From: Norge Cruz Hernández To: chemistry@www.ccl.net Subject: Help in Mathematics. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit Hi, I am trying to solve an optimization problem. It is the core of my quantum chemistry research. The problem is the following : Min. F(X1,X2,...Xn,Y1,Y2,....Yn) Constrained : X1*X1+Y1*Y1=X1 X2*X2+Y2*Y2=X2 .............................. Xn*Xn+Yn*Yn=Xn and 2*(X1+X2+X3+ Xn) = Ne I used The gradient projection method. It was a good method when the number n was not very large, but when n is very large it is not possible. Would you give me any idea ? ? ? Your help will be very important for me. Best regard Norge From norge@karin.fmq.uh.edu.cu Wed Sep 10 19:41:12 1997 Received: from ceniai.net.cu for norge@karin.fmq.uh.edu.cu by www.ccl.net (8.8.3/950822.1) id SAA15569; Wed, 10 Sep 1997 18:35:02 -0400 (EDT) Received: from ceniai.inf.cu(really [169.158.128.138]) by ceniai.net.cu via sendmail with esmtp id for ; Wed, 10 Sep 1997 17:09:54 -0400 (CDT) (Smail-3.2 1996-Jul-4 #2 built 1997-Jul-17) Received: from fmq.uh.edu.cu by ceniai.inf.cu with bsmtp (Smail3.2) id m0x8tja-000AveC; Wed, 10 Sep 1997 16:51:34 -0400 (CDT) Received: from karin.fmq.uh.edu.cu by ffuh with smtp (Smail3.1.29.1 #23 fisuh.fmr.uh.cu ) id m0x8t1Z-000KgiC; Wed, 10 Sep 97 16:06 CDT Received: (from norge@localhost) by karin.fmq.uh.edu.cu (8.6.12/8.6.9) id QAA08717; Wed, 10 Sep 1997 16:13:20 -0400 Date: Wed, 10 Sep 1997 16:13:20 -0400 (CDT) From: Norge Cruz Hernández To: chemistry@www.ccl.net Subject: CCl: Help in Mathematics. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit Hi, I am trying to solve an optimization problem. It is the core of my quantum chemistry research. The problem is the following : Min. F(X1,X2,...Xn,Y1,Y2,....Yn) Constrained : X1*X1+Y1*Y1=X1 X2*X2+Y2*Y2=X2 .............................. Xn*Xn+Yn*Yn=Xn and 2*(X1+X2+X3+ Xn) = Ne I used The gradient projection method. It was a good method when the number n was not very large, but when n is very large it is not possible. Would you give me any idea ? ? ? Your help will be very important for me. Best regard Norge