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NCN Nano-Devices for Medicine and Biology: Simulation Tools for Research

CNDO/INDO

This resource has a 6.9 Ranking

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Usage Stats
Overall Period: Updated 21 Nov, 2008
Users: 283
Jobs: 3568
Avg. exec. time: 42 secs
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Avg. Review: 0.0 out of 5 stars
Citations: 0

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Available Versions

Version 1.4 - published on 10 Sep, 2008
Contributor(s) Baudilio Tejerina
Northwestern University, Evanston

Jeff Reimers
University of Sydney
At a glance Semi-empirical Molecular Orbital calculations.
Description

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

If you reference this work in a publication, please cite as follows:

  • Tejerina, Baudilio; Reimers, Jeff (2008), "CNDO/INDO," doi: 10254/nanohub-r3352.4.

    BibTex | EndNote

In addition, we would appreciate it if you would add the following acknowledgment to your publication:

  • Simulation services for results presented here were provided by the Network for Computational Nanotechnology (NCN) at nanoHUB.org
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See also

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  • 5.0 Ranking Series Part of: NCN Nano-Devices for Medicine and Biology: Simulation Tools for Research

    NCN Nano-Devices for Medicine and Biology: Simulation Tools for Research

    Type Series
    Date 19 Jun, 2008
    Avg. Rating 0.0 out of 5 stars  (0)
    Rate this

    Many simulation tools are available on the nanoHUB. The tools have been well-tested and here include supporting materials so that they can be effectively used for research. The research tools include a first time users guide and supporting publications and theses.

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