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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．
The ground state (s = 0) and excited state (s = 1) of LiH molecule were calculated from the STO-6G basis set. The results show that without the need for a full gemini N-electron basis set, the desired accuracy can be achieved by selecting a few basis sets appropriately.