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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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," https://nanohub.org/resources/CNDO. (DOI: 10.4231/D3R49G96G).

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  1. nanomaterials
  2. ab initio
  3. chemistry
  4. computational chemistry
  5. education
  6. education/outreach
  7. materials science
  8. materials
  9. materials science
  10. MO theory
  11. molecular
  12. molecular electronics
  13. molecular orbital
  14. nanoparticles
  15. quantum
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  17. quantum mechanics
  18. thermodynamics
  19. wavefunction
  20. X-Ray Photoelectron Spectroscopy
  21. molecular simulations
  22. nanoparticles/multilayered
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  27. semi-empirical methods
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  30. NCN@Northwestern Supported
  31. nanomaterials
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  34. NCN@Northwestern Supported
  35. nanophotonics
  36. ab initio
  37. chemistry
  38. computational chemistry
  39. education
  40. education/outreach
  41. materials science
  42. materials
  43. MO theory
  44. molecular
  45. molecular electronics
  46. molecular orbital
  47. molecular simulations
  48. nanomaterials
  49. nanoparticles
  50. nanoparticles/multilayered
  51. nanostructured surfaces
  52. nanotechnology general
  53. NCN Supported
  54. NCN@Northwestern Supported
  55. photonics
  56. quantum
  57. quantum chemistry
  58. quantum mechanics
  59. semi-empirical methods
  60. Simulation
  61. simulation and modeling
  62. thermodynamics
  63. wavefunction
  64. X-Ray Photoelectron Spectroscopy