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Citation: Ding Fu-Jiang, Zhang Liang-Fu, Li Guang-Nian. Improvement of Approximate Calculations Based on Semiortho nalized Orbitals[J]. Acta Physico-Chimica Sinica, ;1992, 8(03): 307-312. doi: 10.3866/PKU.WHXB19920306 shu

Improvement of Approximate Calculations Based on Semiortho nalized Orbitals

1.
Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences, Chengdu 610015

Received Date: 10 December 1990
Available Online: 15 June 1992

Kashiwagi used semiortho nalized orbitals as basis set in quantum chemicalcal culations and proposed a scheme in which two-electron integrals containing ortho nalized orbital pairs were neglected, but the same kind of one-electron integrals were reserved. We proposed in this paper that one-electron integrals containing ortho- nalized orbital pairs should be neglected too. This improvement makes the calcu-lations more accurate, because nuclear attractive energy is approximately equal to electron repulsive energy in a system. We use simpler orbitals to evaluate threeand four-center integrals, while keeping charge conservation. These two improvements can save a lot of computer time in approximate ab initio calculations.
- Approximate calculation; Semiortho nalized orbital; Integral approximation; Charge conservation
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