多中心积分的约化公式

The Reduction Formula of Many Centre Integrals

推导了在采用群对称定域轨道作为基本轨道时多电子Hamiltonian矩阵元的约化公式,它可表示为按对称分类的基本多中心积分与几何因子的线性组合,这就极大地简化了MC-SCF自洽叠代中多中心原子积分、分子积分和矩阵元的算法,为较大分子Cl计算提供了一种有效的途径。

The reduction formula of Hamiltotion matrix elements, which expresses the matrix element as a linear combination of basic many-central integrals and geometric factors, is inducted by using the group symmetry localized orbitals as atomic and molecular orbitals. The algorithm of many-central atomic integrals and the transformations from atomic integrals into molecular integrals are greatly simplified and it offers a effective scheme for multiconfigurational seif-consistent-field and CI calculations of large molecular system.