Subject: Summary: Atomic STO Program

From: Gerd Bruno Rocha <[email-masked]>
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,

---------------------------------------------------------------------
Bert te Velde                SCIENTIFIC COMPUTING & MODELLING
phone: +31-20-4447625        Chemistry Department, Vrije Universiteit
fax:   +31-20-4447643        De Boelelaan 1083
email: [email-masked]       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:[email-masked]
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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  || [email-masked]
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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 : [email-masked]          
                                              : [email-masked]

                  DSc Student in Computational Chemistry

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