CCL: SUMMARY: Program for INDO/S calculations



 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