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CNDO/INDO

By Baudilio Tejerina1, Jeff Reimers2

1. Northwestern University 2. University of Sydney

Semi-empirical Molecular Orbital calculations.

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Version 1.8.0 - published on 24 Jun 2014

doi:10.4231/D3R49G96G cite this

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    Structure of the cation Ehidium (Optimized using MNDO with QC-Lab) Calculated Spectrum Experimental Spectrum (Ethidium bromide)

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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 performs RHF (open and closed shell) calculations, multi-reference CI, but not geometry optimizations. 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 was 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.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina; Jeff Reimers (2014), "CNDO/INDO," http://nanohub.org/resources/CNDO. (DOI: 10.4231/D3R49G96G).

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