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本文提出了用原子从头算的 Fock 矩阵和扩展的休克尔规则与分子的单电子哈密顿矩阵合成从头算的初始 Fock 矩阵的方法.此法有助于克服从头算的假收敛点和迭代初期的振荡,获得了预期的电子组态.在非限制的开壳层分子的从头算中,用原子Fock 矩阵分别合成α和β电子的初始 Fock 矩阵,可使α和β电子同时取得预期的基态能级.用此方法计算了 CO、B_2、HF 等一批分子,均取得良好结果.
In this paper, we propose an ab initio Fock matrix using the ab initio Fock matrix and the extended Hickel rule with the molecular one-electron Hamiltonian matrix. This method helps to overcome the ab initio Oscillating to obtain the expected electronic configuration.In the ab initio of unrestricted open shell molecules, the initial Fock matrices of α and β electrons are synthesized respectively with the atomic Fock matrix, allowing the α and β electrons to simultaneously acquire the expected ground state energies This method has been used to calculate the CO, B_2, HF and a number of molecules, all achieved good results.