UV/Vis Spectra simulator

By Baudilio Tejerina

Northwestern University

This tool computes molecular electronic spectra.

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Version 1.5.4 - published on 05 Sep 2014

doi:10.4231/D3GH9B964 cite this

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Abstract

UVSpec uses the SCF-MO package ORCA to calculate molecular electronic structures. Excited states are calculated via CI-singles (CIS) with the semiempirical Hamiltonian ZINDO. The MO and Absorption spectrum are displayed graphically.

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ORCA: http://www.thch.uni-bonn.de/tc/orca/

Credits

The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger, and F. Wennmohs. ORCA binaries for a variety of platforms are available free of charge to academic users.

Commercial use of the package is not allowed.

ORCA is a flexible, efficient, and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multi-reference correlated ab initio methods. It can also treat environmental and relativistic effects.

Due to its user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists, and biologists who are interested in developing the full information content of their experimental data with help of calculations.

References

Neese, F. ORCA, version 2.6; Institute for Physical and Theoretical Chemistry at the University of Bonn, Germany, 2008.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina (2014), "UV/Vis Spectra simulator," https://nanohub.org/resources/uvspec. (DOI: 10.4231/D3GH9B964).

    BibTex | EndNote

Tags

  1. nanoelectronics
  2. ab initio
  3. computational chemistry
  4. computational electronics
  5. computational materials
  6. computational science/engineering
  7. education
  8. education/outreach
  9. MO theory
  10. molecular
  11. molecular electronics
  12. molecular orbital
  13. molecular simulations
  14. quantum
  15. quantum chemistry
  16. quantum mechanics
  17. Simulation
  18. thermodynamics
  19. wavefunction
  20. wavefunction
  21. visualization
  22. thermodynamics
  23. Simulation
  24. quantum mechanics
  25. quantum chemistry
  26. quantum
  27. NCN@Northwestern Supported
  28. NCN Supported
  29. nanomaterials
  30. molecular simulations
  31. molecular orbital
  32. molecular electronics
  33. molecular
  34. MO theory
  35. education/outreach
  36. education
  37. computational science/engineering
  38. computational materials
  39. computational electronics
  40. computational chemistry
  41. wavefunction
  42. visualization
  43. thermodynamics
  44. Simulation
  45. quantum mechanics
  46. quantum chemistry
  47. quantum
  48. NCN@Northwestern Supported
  49. NCN Supported
  50. nanomaterials
  51. molecular simulations
  52. molecular orbital
  53. molecular electronics
  54. molecular
  55. MO theory
  56. education/outreach
  57. education
  58. computational science/engineering
  59. computational materials
  60. computational electronics
  61. computational chemistry
  62. ab initio
  63. nanoelectronics
  64. NCN@Northwestern Supported
  65. nanomaterials
  66. NCN Supported
  67. NCN Supported
  68. NCN@Northwestern Supported
  69. nanoelectronics
  70. ab initio
  71. computational chemistry
  72. computational electronics
  73. computational materials
  74. computational science/engineering
  75. education
  76. education/outreach
  77. MO theory
  78. molecular
  79. molecular electronics
  80. molecular orbital
  81. molecular simulations
  82. NCN Supported
  83. NCN@Northwestern Supported
  84. quantum
  85. quantum chemistry
  86. quantum mechanics
  87. Simulation
  88. thermodynamics
  89. visualization
  90. wavefunction
  91. ab initio
  92. nanoelectronics