键表的自洽场方法

The Self-Consistent Field Method of Bonded Tableaux

讨论了键表酉群方法(BTUGA)的自洽场计算,建立了键表相互作用(BTI)和多键表自洽场(MBTSCF)方法。用该方法可使BTUGA广泛地应用于实际分子体系的量子化学计算中。

The self-consistent field calculation for the bonded tableau unitary group approach (BTUGA) is disscused. The bonded tableau interaction(BTI) and the multi-bonded-tableau self-consistent field (MBTSCF) method are established. It is found that BTUGA can be widely applied to quantum chemistry calculation of practical molecular systems by using the self-consistent field method presented in this paper.