Support

Support Options

Submit a Support Ticket

 

CNDO/INDO

By Jeff Reimers1, Baudilio Tejerina2

1. University of Sydney 2. Northwestern University

Semi-empirical Molecular Orbital calculations.

Launch Tool

You must login before you can run this tool.

Version 1.7.1 - published on 01 Jul 2010

doi:10.4231/D3WD3Q151 cite this

This tool is closed source.

View All Supporting Documents

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

Category

Tools

Published on

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.

Cite this work

Researchers should cite this work as follows:

  • Jeff Reimers; Baudilio Tejerina (2010), "CNDO/INDO," https://nanohub.org/resources/CNDO. (DOI: 10.4231/D3WD3Q151).

    BibTex | EndNote

Tags

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.