From S.M.Todd@chem.hull.ac.uk Sat May 17 01:42:53 1997 Received: from lehar.ucc.hull.ac.uk for S.M.Todd@chem.hull.ac.uk by www.ccl.net (8.8.3/950822.1) id AAA18239; Sat, 17 May 1997 00:43:27 -0400 (EDT) Received: from chopin.ucc.hull.ac.uk by lehar.ucc.hull.ac.uk with ESMTP; Sat, 17 May 1997 04:50:42 +0100 Received: from mailhub1-remote.hull.ac.uk by mailhub1.hull.ac.uk id ; Fri, 16 May 1997 15:24:54 +0100 Date: Fri, 16 May 1997 15:24:50 +0100 (BST) From: Vagabond X-Sender: chpsmt@humus1 Reply-To: S.M.Todd@chem.hull.ac.uk To: chemistry@www.ccl.net Subject: information on crystal structure files.... In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: S.M.Todd@chem.hull.ac.uk Hi all I was wondering if anyone had any information on the formation and format of crystal structure files with specific reference to daresbury's xr format and the format of these files within Cerius2. Any information about the numbering of the atoms within the files relative to the image portrayed would be greatly appreciated. Cheers in advance Steve Todd mail to : S.M.Todd@chem.hull.ac.uk web-site: http://www.hull.ac.uk/php/chpsmt/ From joubert@ext.jussieu.fr Sat May 17 06:42:54 1997 Received: from shiva.jussieu.fr for joubert@ext.jussieu.fr by www.ccl.net (8.8.3/950822.1) id FAA19347; Sat, 17 May 1997 05:43:16 -0400 (EDT) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.8.5/jtpda-5.2) with ESMTP id LAA28088 for ; Sat, 17 May 1997 11:43:17 +0200 (METDST) Received: from [134.157.11.17] by idf.ext.jussieu.fr (8.8.5/jtpda-4.0) with SMTP; Sat, 17 May 1997 11:43:15 +0200 (METDST) X-Sender: joubert@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 17 May 1997 11:45:37 +0200 To: chemistry@www.ccl.net From: joubert@ext.jussieu.fr (Laurent Joubert) Subject: Summary : overlap matrix with G94 Dear Netters, Yesterday, I posted this message on the CCL : " Does anybody know how to print the overlap matrix, core hamiltonian matrix and bielectronic integrals files with Gaussian 94 ? " I thank you very much all who replied. Here are their answers : ---------------------------------------------------------------------------- Pr. Xavier Assfeld Salut, avec le mot clef IOP(3/33=6), G94 va imprimer les matrices - de recouvrement - d'energie cinetique - d'energie potentielle electrons-noyau - hamiltonien de coeur (somme des deux precedentes) Malheureusement il n'y a pas d'option pour imprimer les matrices de repulsion bi-electronique (tout du moins a ma connaissance), sans aller traficoter dans le code directement. Il ne faut bien sur pas utiliser le mot clef SCF=DIRECT ! (c'est trivial mais on peut toujours faire une etourderie). J'espere que ca repond a la question. ...Xav PS : si vous apprenez comment imprimer les matrices coulombiennes et d'echange sans modifier le code, faites m'en part. Merci. Pr. Xavier Assfeld Laboratoire de Chimie Theorique Universite Henri Poincare, Nancy I BP 239, 54506 Vandoeuvre-les-Nancy Cedex, France T: (33) (0)3 83 91 21 49 F: (33) (0)3 83 91 25 30 M: assfeld@lctn.u-nancy.fr W: http://www.lctn.u-nancy.fr ---------------------------------------------------------------------------- Dr.Nguyen Nam Anh Bonjour Joubert, Pour sortir les matrices, il faudrait utiliser (IOp3,33=1-3). Consultez le Programmer's Reference, a la fin, pour details. Bonne chance -- Nguyen Nam Anh Quebec, Canada E-mail: anh@chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/ ---------------------------------------------------------------------------- Dr. Xavier Fradera i Llinas Laurent, Try adding these keywords: iop (3/33=1) noraff int=nodirect extralink=316 Good Luck. |-------------------------------------------| | | | Xavier Fradera i Llinas | | Institut de Quimica Computacional | | Universitat de Girona | | | | E-mail: xavier@stark.udg.es | | WWW: http://stark.udg.es/~xavier/ | | | |-------------------------------------------| ---------------------------------------------------------------------------- Dr. Ahmed Bouferguene Hi Laurent, I think you should try the option IOP(3/33=1). This works with g-92. It allows one to get all one-eectron matrices. Ahmed. ---------------------------------------------------------------------------- Dr. Richard Hall Laurent, The following input deck will do what you require - you just need to modify the basis set and geometry for your own needs. Be prepared for *lots* of output! -CUT-------------------------------------------------------------------- #p hf/sto-3g scf=conventional iop(3/33=2) extralinks=l316 test 0 1 H H 1 1.0 -CUT-------------------------------------------------------------------- hope this helps Richard. -- ------------------------------------------------------------------------ Richard Hall Computational Chemistry Support email: R.Hall@mcc.ac.uk Manchester Computing tel: (0161) 275 7179 University of Manchester Manchester, UK, M13 9PL ------------------------------------------------------------------------ ---------------------------------------------------------------------------- Mr. Giovanni SCALMANI Hi, no problem for overlap and core hamiltonian: simply add iop(3/33=1) to the route card. More problems with the bielectronic integrals. When using direct-scf you should add iop(5/33=8) to write out 2e-integrals but this is level 8 (!) debug printing which means megabytes of output-file even for small basis sets containing a lot of confusing (for me) informations! I guess that there should be a more clear way to print out 2e-integrals when using non-direct scf. If someone tells you a clear way to have a look into 2e-integrals, please tell me since I am interested too. Best regards, Giovanni ---------------------------------------------------------------------- | SCALMANI Giovanni giovanni@sg2.csrsrc.mi.cnr.it ^^^ | Ph.D. Student o o | Dipartimento di Chimica Fisica ed Elettrochimica | | Universita' degli Studi di Milano \_/ | via C.Golgi, 19 Phone: ++39-2-26603254 | 20133 Milano (Italy) Fax : ++39-2-70638129 ---------------------------------------------------------------------- From cory@chem.ucalgary.ca Sat May 17 17:43:00 1997 Received: from zinc.chem.ucalgary.ca for cory@chem.ucalgary.ca by www.ccl.net (8.8.3/950822.1) id RAA21506; Sat, 17 May 1997 17:31:14 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA16603; Sat, 17 May 1997 15:31:55 -0600 Date: Sat, 17 May 1997 15:31:55 -0600 Message-Id: <9705172131.AA16603@zinc.chem.ucalgary.ca> To: chemistry@www.ccl.net Subject: Gaussian 92 problem I am trying to run a large molecule of symmetry T. I keep getting the error Error permuting atoms in Fill, LPerm: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Symmetry turned off: Error termination in Lnk1e. Since I don't have a manual handy, I can't determine what is causing the problem. I tried using NoSym to no avail. Does anybody have any ideas as to how I can fix this? -Cory Pye