From gbr@NPD.UFPE.BR Fri May 8 15:37:46 1998 Received: from NPD1.NPD.UFPE.BR for gbr@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id PAA28440; Fri, 8 May 1998 15:22:20 -0400 (EDT) Received: from npd.ufpe.br (Hartree.DQF.UFPE.BR) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IWSPJNHYU80016LT@NPD.UFPE.BR> for CHEMISTRY@www.ccl.net; Fri, 8 May 1998 16:24:42 GMT-3 Date: Fri, 08 May 1998 16:18:01 -0300 From: Gerd Bruno Rocha Subject: Summary: Atomic STO Program To: CHEMISTRY@www.ccl.net Message-id: <35535A69.52278ECC@npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.04 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear Netters, Some weeks ago, I placed in CCl the following question : >I would appretiate if you could inform me of a computer program >which is able to compute SCF atomic wavefunctions using >Slater-type-orbitals and/or hydrogen-type-orbitals. >Info on how to download or get it would be of importance. Thanks for all. Answers: 1) ADF is a DFT program that uses Slater Type Orbitals as basis functions. Visit out website for more info: http://www.scm.com Best regards, --------------------------------------------------------------------- Bert te Velde SCIENTIFIC COMPUTING & MODELLING phone: +31-20-4447625 Chemistry Department, Vrije Universiteit fax: +31-20-4447643 De Boelelaan 1083 email: tevelde@scm.com 1081 HV Amsterdam; The Netherlands --------------------------------------------------------------------- 2) Dear Gerd, of course there are a lot of commercial programs like Gaussian an Spartan, availible for UNIX as well as for PC I think you will be interested in some free software. Then try GAMESS (for unix and pc-systems) Unix: http://www.msg.gameslab.gov/GAMESS/gamess.html PC: http://classic.chem.msu.su/gran/gamess/index.html Greetings Wolfgang *********************************************************************** Dr. Wolfgang Utz Institut fuer Pharmazie u. LM-Chemie Universitaet Erlangen-Nuernberg Schuhstr. 19 91052 Erlangen Tel. 09131/854100 Fax 09131/852585 E-mail:utz@pharmazie.uni-erlangen.de *********************************************************************** 3) Gerd: If you don't find anything else, I have an old AIM-type program (mainly ANSI66 FORTRAN) that contains a complete atomic GC-UHF calculation as an integral part. It's STO-based, but the basis sets are not built-in (I just keep a copy of the Clementi/Roetti tables nearby). - Jack -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Jack A. Smith || Union Carbide || Phone: (304) 747-5797 Catalyst Skill Center || FAX: (304) 747-4672 P.O. Box 8361 || S. Charleston, WV 25303 || smithja@ucarb.com -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- -- *********************************************************************** Universidade Federal de Pernambuco Centro de Ciencias Exatas e da Natureza Departamento de Quimica Fundamental http://www.dqf.ufpe.br Recife - PE - Brazil Gerd Bruno Rocha E-Mail : gbr@npd.ufpe.br : gerd@simas.dqf.ufpe.br DSc Student in Computational Chemistry ***********************************************************************