A new theory for symmetry orbital and tensor (II)
- 25 Downloads
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.
Keywordsgroup symmetric orbital group symmetric tensor molecular integral self-consistent field SOT-SCF method
Unable to display preview. Download preview PDF.
- 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.Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al.,Gaussian 94,Revision B. 3, Pittsburgh, PA:Gaussian, Inc., 1995.Google Scholar
- 9.XU, G., Li, L., Wang, D.,Quantum Chemistry (in Chinese), Vol. II., Beijing:Science Press, 1985.Google Scholar