Abstract：A basic calculation procedure for the maximum overlap symmetry molecular orbital (MOSMO) method under INDO approximation is presented and tested by using the same parameters as those used in the ordinary INDO LCAO MO calculation. The calculated results on the whole are close to those obtained by use of the ordinary INDO LCAO MO calculation, thus illustrating that the presented procedure is reasonable. Due to its simplictity, the presented calculation procedure may be feasible in even very large molecular systems.
收稿日期: 1997-03-25
引用本文:
叶世勇,湛昌国. MAXIMUM OVERLAP SYMMETRY MOLECULAR ORBITAL CALCULATION UNDER INDO APPROXIMATION Ⅰ.BASIC METHOD[J]. , 1997, 36(3): 0-0.
叶世勇,湛昌国. . , 1997, 36(3): 0-0.
