CCL: SUMMARY: Program for INDO/S calculations
- From: "Gustavo L.C. Moura"
<gustavo/./mercury.chem.pitt.edu>
- Subject: CCL: SUMMARY: Program for INDO/S calculations
- 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