From owner-chemistry%!at!%ccl.net Tue Sep 23 08:59:00 2008
From: "Gustavo L.C. Moura gustavo#,#mercury.chem.pitt.edu" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: SUMMARY: Program for INDO/S calculations
Message-Id: <-37785-080923085740-9637-WT59BJ7dlYHA+Z4ZGdYi7A|server.ccl.net>
X-Original-From: "Gustavo L.C. Moura" <gustavo/./mercury.chem.pitt.edu>
Date: Tue, 23 Sep 2008 08:57:36 -0400


Sent to CCL by: "Gustavo L.C. Moura" [gustavo**mercury.chem.pitt.edu]
Dear CCL Readers,
       last week I sent a message to the list inquiring about a
program for performing INDO/S calculations with certain specifications.
       I have received three suggestions of codes that I am quoting below:

       1-Jeff Reimers' (at U. Sydney, Australia) CNDO code which also does
INDO/S (http://www.chem.usyd.edu.au/~reimers/);
       2-David Yaron (at Carnegie Mellon) has his own INDO/S code;
       3-Christopher Cramer has a code called ZINDO-MN for such calculations.

       Thank you for all the suggestions I have received.
       Sincerely yours,
                         Dr. Gustavo L.C. Moura
                         gustavo /at/ mercury.chem.pitt.edu


ORIGINAL MESSAGE:


Dear CCL Readers,
      I am looking for a program that performs INDO/S calculations and 
has the following specifications:
   1- the program should be able to handle very large excitation windows 
in the CIS calculations. I have met serious problems with the program I 
am using right now. When I try to run calculations with large numbers 
of occupied/unoccupied orbitals the program simply refuses to perform 
the calculations.
   2- the program should print the dipole moments of the excited states 
and the transition dipole moments between excited states. I want to 
calculate the nonlinear optical properties of organic molecules and I 
need these dipole moments in my calculations.
      Thank you very much in advance for your answers to my question.
      Sincerely yours,
                             Dr. Gustavo L.C. Moura
                             gustavo /at/ mercury.chem.pitt.edu