Summary: Atomic STO Program
- From: Gerd Bruno Rocha <gbr -8 at 8- NPD.UFPE.BR>
- Subject: Summary: Atomic STO Program
- Date: Fri, 08 May 1998 16:18:01 -0300
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,
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Bert te Velde SCIENTIFIC COMPUTING & MODELLING
phone: +31-20-4447625 Chemistry Department, Vrije Universiteit
fax: +31-20-4447643 De Boelelaan 1083
email: tevelde -8 at 8- scm.com 1081 HV Amsterdam; The Netherlands
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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
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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 -8 at 8- pharmazie.uni-erlangen.de
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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 -8 at 8- ucarb.com
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--
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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 -8 at 8- npd.ufpe.br
: gerd -8 at 8- simas.dqf.ufpe.br
DSc Student in Computational Chemistry
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