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CNDO/INDO

By Baudilio Tejerina1, Jeff Reimers2

1. Northwestern University 2. University of Technology Sydney and Shanghai University

Semi-empirical Molecular Orbital calculations.

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Archive Version 1.6
Published on 03 Nov 2009
Latest version: 1.8.0. All versions

doi:10.4231/D3NP1WJ1Q cite this

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Abstract

The program CNDO/INDO is a general purpose combination of the CNDO/S, CNDO/2, INDO, and INDO/S programs. It does RHF (open and closed shell) calculations only, no geomety optimizations, and does Multi-Reference CI. Transition metals are included.

Credits

The program is based on QCPE 174, but it has completely rewritten, updated and imploved by Dr. Jeffrey R. Reimers at the School of Chemistry University of Sydney NSW 2006 Australia.

The graphical user interface has been written by Dr. Baudilio Tejerina using Rappture toolkit at the Department of Chemistry, Northwestern University, Evanston, IL - USA

References

The basic references for CNDO/S are (1) J. Delbene and H. H. Jaffe, J. Chem. Phys., 48, 1807, 4050 (1968); 49, 1221 (1968); 50, 1126 (1969). (2) R. L. Ellis, G. Kuehnlenz and H. H. Jaffe, Theoret. Chim. Acta, 26,131 (1972).

The basic references for CNDO/2 are (3) J. A. Pople and G. A. Segal, J. Chem. Phys. 43 (1965) 136. See also Pople and Beveridge in "Approx molecular orbital theory".

The basic references for INDO are (4) J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Chem. Phys. 47 (1967) 2026

The basic references for the rotationally invariant INDO/S are: (5) A. D. Bacon and M.C. Zerner Theoret. Chim. Acta 53 (1979) 21. (6) M. C. Zerner, G.H. Loew, R.F. Kirchner, U.T. Mueller-Westerhoff J. Am. Chem. Soc. 102 (1980) 589.

The basic references for the open shell RHF INDO/S are: (7) W. D. Edwards and M. C. Zerner, Theoret. Chim. Acta 72 (1987) 72.

The basic references for Tomono's PPP hamiltonian are (8) K. Tomono and K. Nishimoto Bull. Chem. Soc. Japan 49 (1976) 1179.

The basic references for Velocity transition moments are (9) D. P. Chong Mol. Phys. 14 (1986) 275. (10) N. S. Hush and M.L. Williams Chem. Phys. Lett. 8 (1971) 179.

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