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【求助】lacvp基组怎么用？ 已有1人参与
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| 哪位用过lacvp基组啊？有详细关于它的使用资料吗？它是怎么输入的呢？可否指点一二？ |
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lihb734
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It comes with the Jaguar program, it's just the old Hay-Wadt ECP+basis. In Gaussian, you get the same basis set by specifying a GEN basis with LANL2DZ on Pt, 6-31G* on everything else, AND also read in the LANL2DZ pseudo-potentials using PSEUDO=READ. In Gaussian, you also have the option of adding some f-type polarization fro Pt without loosing too much performance, and also to split the basis a bit. What is the LACVP basis set? The LACVP series of basis sets is a combination of the successful 6-31G basis set with the LANL2DZ effective core basis set. Specifically the atoms H - Ar are described with the 6-31G (or 6-31G*, 6-31+G** etc) basis set while heavier atoms are modeled using the LANL2DZ basis set. The atoms available in LACVP are shown in the following periodic table |
2楼2010-05-25 09:50:58