Theoretica chimica acta

, Volume 74, Issue 1, pp 63–73 | Cite as

Symmetry and equivalence restrictions in electronic structure calculations

  • Charles W. BauschlicherJr.
  • Peter R. Taylor


A simple method for obtaining MCSCF orbitals and CI natural orbitals adapted to degenerate point groups, with full symmetry and equivalence restrictions, is described. Among several advantages accruing from this method are the ability to perform atomic SCF calculations on states for which the SCF energy expression cannot be written in terms of Coulomb and exchange integrals over real orbitals, and the generation of symmetry-adapted atomic natural orbitals for use in a recently proposed method for basis set contraction.

Key words

Symmetry and equivalence Density matrices Natural orbitals MCSCF Group theory 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Roothaan CCJ, Bagus PS (1963) Methods in computational physics, Vol. 2. Academic Press, New York, pp. 47–94Google Scholar
  2. 2.
    Nesbet RK (1955) Proc Roy Soc A230:312Google Scholar
  3. 3.
    Jackels CF, Davidson ER (1974) Int J Quantum Chem 8:707Google Scholar
  4. 4.
    Poirier R, Kari R, Csizmadia IG (1985) Handbook of Gaussian basis sets. Elsevier, AmsterdamGoogle Scholar
  5. 5.
    McWeeny R, Kutzelnigg W (1968) Int J Quantum Chem 2:187Google Scholar
  6. 6.
    Davidson ER (1976) Reduced density matrices in quantum chemistry. Academic Press, New YorkGoogle Scholar
  7. 7.
    Bagus PS, Wahlgren U (1977) Comput Chem 1:95Google Scholar
  8. 8.
    See, e.g. Tinkham M (1964) Group theory and quantum mechanics. McGraw-Hill, New YorkGoogle Scholar
  9. 9.
    McLean AD, Liu B (1973) J Chem Phys 58:1066Google Scholar
  10. 10.
    Almlöf J, Taylor PR (1987) J Chem Phys 86:4070Google Scholar
  11. 11.
    See, e.g. Saunders VR (1983) In: GHF Diercksen, S Wilson (eds) Methods in computational molecular physics. Reidel, Dordrecht, and references thereinGoogle Scholar
  12. 12.
    Ruedenberg K, Cheung LM, Elbert ST (1979) Int J Quantum Chem 16:1069; also see Elbert ST, Cheung LM, Ruedenberg K (1980) Software catalogue. National Resource for Computations in Chemistry, University of California, Program QM01-ALIS, Vol. 1Google Scholar
  13. 13.
    See, e.g. Olsen J, Yeager DL, Jørgensen P (1983) Adv Chem Phys 54:1 and references thereinGoogle Scholar
  14. 14.
    Hay PJ (1977) J Chem Phys 66:4377Google Scholar
  15. 15.
    Shavitt I (1977) In: HF Schaefer III (ed) Methods of electronic structure theory. Plenum Press, New YorkGoogle Scholar
  16. 16.
    Davidson ER, Borden WT (1976) J Chem Phys 64:663Google Scholar

Copyright information

© Springer-Verlag 1988

Authors and Affiliations

  • Charles W. BauschlicherJr.
    • 1
  • Peter R. Taylor
    • 2
  1. 1.NASA Ames Research CenterMoffett FieldUSA
  2. 2.ELORET InstituteSunnyvaleUSA

Personalised recommendations