By comparison, the ECP basis set, MHF, was good for computing the first hyperpolarizabilities of organometallic systems, and the Stuttgart RSC 1997 and the SBKJC VDZ were relatively good.

• 经过综合评估,认为使用Stuttgart/Dresden赝势的ECP基组,MHF,在计算含有过渡金属体系非线性光学性质方面是比较好的基组; StuttgartRSC1997和SBKJCVDZ相对而言是较好的基组;