Ab initio quantum chemistry methods

"Ab initio methods" redirects here. For the use of the term in nuclear physics, see Ab initio methods (nuclear physics).

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.[1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.[2][3] The background is described by Parr.[4] Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.[5] Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn.[6]

  1. ^ Levine, Ira N. (1991). Quantum Chemistry. Englewood Cliffs, New jersey: Prentice Hall. pp. 455–544. ISBN 978-0-205-12770-2.
  2. ^ Parr, Robert G. "History of Quantum Chemistry".
  3. ^ Parr, Robert G.; Craig D. P.; Ross, I. G. (1950). "Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction included". Journal of Chemical Physics. 18 (12): 1561–1563. Bibcode:1950JChPh..18.1561P. doi:10.1063/1.1747540.
  4. ^ Parr, R. G. (1990). "On the genesis of a theory". Int. J. Quantum Chem. 37 (4): 327–347. doi:10.1002/qua.560370407.
  5. ^ Leach, Dr Andrew (January 30, 2001). Molecular Modelling: Principles and Applications (2 ed.). Harlow: Prentice Hall. ISBN 9780582382107.
  6. ^ Friesner, Richard A. (May 10, 2005). "Ab initio quantum chemistry: Methodology and applications". Proceedings of the National Academy of Sciences of the United States of America. 102 (19): 6648–6653. Bibcode:2005PNAS..102.6648F. doi:10.1073/pnas.0408036102. ISSN 0027-8424. PMC 1100737. PMID 15870212.