【摘要】 本文提出了用于LCA-MO-SCF从头计算的多中心GTO基组,编制了使用这种基组的ab initio FORTRAN IV通用计算程序ABHF,在能量、偶极矩、维里值,尤其是Hellann-Feynman力的计算方面,都比已有的STO-GTO系的基组好.更多还原

【Abstract】 In the present investigation the polycentral GTO basis set for ab initio LCAO-MO-SCF calculation is given. The ab initio FORTRAN Ⅳ general program ABHF using this basis set is written by us. The calculations of the energy, dipole moment, virial value, especially the Hell-mann-Feynman force obtained from this basis set are better than the ones obtained from the previous STO-GTO basis sets. This basis set is particularly appropriate for calculation of the polarized molecules. Tt provides a way of study of the chemistry by means of the force.更多还原