Subject: CI Code - Summary

From: "Daniel " <[email-masked]>
Date: Thu, 4 May 1995 08:25:14 GMT + 2:00

A short while ago I requested information on code to perform CI 
calculations on atoms.  Apart from programs such as GAMESS and 
GAUSSIAN which include CI facilities there are dedicated CI programs
available.  Attached are some of the responses that I received.

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I think, in order to asses the behaviour of any method of production
calculations, performing a few full-CI ones as benchmarks could be 
very
useful - even if this is rather expensive and is possible for 
relatively
small basis sets only. The full-CI program of Knowles and Handy [P.J.
Knowles and N.C. Handy, Chem. Phys. Lett. 111, 315 (1984); Computer
Phys. Commun. 54, 75 (1989) - the former describes the algorithm, the
latter is the publication of the program] is able to produce one or
a few lowest eigenvalues and eigenvectors for the full CI, including
ions, triplets etc. Analyzing these solutions you may decide what 
terms
are really important, and so on, and this may help to select the 
proper
method. (Not an easy task.)

        Good luck!

                 [email-masked] (Istvan Mayer)

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From:             David Heisterberg <[email-masked]>

Although the MOTECC group in IBM has been more or less dissolved,
you might try your IBM rep. to see if you can get a copy of ATOMCI.
It's written by Sasaki, Sekiya, Noro, Ohtsuki, and Osanai of the
Hokkaido University.

Dave Heisterberg

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From:             [email-masked] (Hans Lischka)

You can try our COLUMBUS program for carrying out atomic CI 
calculations.
It is a general molecular code to carry out MRCISD calculations using 
symmetry

up to D2h. But atomic calculations are of course also possible. The 
Vienna
version of Columbus is located at our anonymous ftp server 
ftp.itc.univie.ac.a
t.
Look into the directory pub/quant/COLUMBUS where you will find a 
compressed
tar file columbus.new.date.tar.Z ('date' stands for the most recent 
date).
After decompressing and de-taring the file look into the file 
README.NEW
for more instructions.

Best regards

Hans Lischka

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Daniel Joubert
Department of Physics 
University of the Witwatersrand
P O Wits 2050
Johannesburg
South Africa
Phone: 27-11-7162059 (international)
Fax:   27-11-3398262 (international)
e-mail: [email-masked]
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