孪函数多电子基组在LiH分子方面的应用

Application of Geminal N Electron Basis Set to LiH Molecule

选择从头算ＳＴＯ－６Ｇ基组，以孪函数Ｎ电子基组计算ＬｉＨ分子的基态（ｓ＝０）和激发态（ｓ＝１）．结果表明，无需全部孪函数Ｎ电子基组，只要适当选择少数基组即可达到所需精度．

By means of the geminal N electron basis set, the LiH molecule is calculated, where the ab initio STO 6G basis set has been used. The calculated results show that for spin singlet and triplet states of LiH molecule we can accurate the results via an adequate choice of a small number of the geminal N electron bases without using the full geminal N electron basis set.