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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
Article
  • 26 Downloads

Abstract

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.

Keywords

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

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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

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