Science in China Series B: Chemistry

, Volume 42, Issue 1, pp 34–42 | Cite as

A new theory for symmetry orbital and tensor (II)

Symmetric reduction of molecular integrals and self-consistent field calculations
  • Taijin Zhou
  • Yirong Mo


The symmetry orbital-symmetry orbital tensor methtd is applied to the evaluation of molecular integrals (one-electron) and two-electron integrals) and the symmetry-orbital-tensor and self-consistent-field (SOT-SCF) calculations. A calculation sheme is proposed to simplify the evaluation of integrals and a key equation is derived to reduce the computation efforts in SCF iterations. According to the key equation, compared with the traditional SCF method, the computation efficiencies including CPU timing and external disk (or internal memory) requirement increase in the magnitude of the square of the order of a point group. The new SOT method is expected to be useful in the theoretical calculations of large molecular systems of high point group symmetries.


group symmetric orbital group symmetric tensor molecular integral self-consistent field SOT-SCF method 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Elder, M., Use of molecular symmetry in SCF calculations,Int. J. Quantum Chem, 1973, 7: 75.CrossRefGoogle Scholar
  2. 2.
    Dupuis, M., King, H. F., Molecular symmetry and closed-shell SOF calculation,Int. J. Quantum Chem., 1977, 11: 613.CrossRefGoogle Scholar
  3. 3.
    Lazzeretti, P., Zanasi, H., Rossi, E., A proof of Pitzer’s theorem for Abelian groups and its application to two-electron integral transformation,Chem. Phys. Lett., 1980, 75: 392.CrossRefGoogle Scholar
  4. 4.
    Carsky, P., Hess, B. A., Schaad, L. J. Jr., Use of molecular symmetry in two-electron integral transformation:an MP2 program compatiblc with HONDO 5,J. Comp. Chem., 1984, 5: 280.CrossRefGoogle Scholar
  5. 5.
    Hollauer, E., Dupuis, M. J., Molecular symmetry in methods for electron correlation,J. Chem. Phys., 1992, 96: 5220.CrossRefGoogle Scholar
  6. 6.
    Zhou, T., A new theory method for symmetry orbital and tensor,Science in China Ser. B, 1998, 41(3): 285.CrossRefGoogle Scholar
  7. 7.
    Zhou, T., Mo, Y., The SMO-CDCI method of linear molecules based on group symmetry orbital (SMO) and character determinants (CD),Chem. Res. Chin. Univ. (in Chinese), 1997, 18: 1167.Google Scholar
  8. 8.
    Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al.,Gaussian 94,Revision B. 3, Pittsburgh, PA:Gaussian, Inc., 1995.Google Scholar
  9. 9.
    XU, G., Li, L., Wang, D.,Quantum Chemistry (in Chinese), Vol. II., Beijing:Science Press, 1985.Google Scholar
  10. 10.
    Schwegler, E., Challacombe, M., Linear scaling computation of the Hartree-Fock exchange matrix,J. Chem. Phys., 1996, 105: 2726.CrossRefGoogle Scholar
  11. 11.
    Challacombe, M., Schwegle, E., Linear scaling computation of the Fock matrix,J. Chem. Phys., 1997, 106: 5226.CrossRefGoogle Scholar

Copyright information

© Science in China Press 1999

Authors and Affiliations

  • Taijin Zhou
    • 1
  • Yirong Mo
    • 1
  1. 1.Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry of the Solid SurfaccXiamen UniversityXiamenChina

Personalised recommendations