A new theory for symmetry orbital and tensor (II) - Symmetric reduction of molecular integrals and self-consistent field calculations

Abstract

The symmetry orbital-symmetry orbital tensor method 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 scheme 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 for 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.