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bird37

金虫 (小有名气)

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虫号: 842604
注册: 2009-09-07
性别: MM
专业: 合成药物化学

[求助] 轨道相关的问题

我最近看到有关Pt结构的体系，结构中与Pt相连的原子是N、Cl即有Pt-N与Pt-Cl键，计算基组用的是LANL2DZ,方法是DFT，我想问一下用这个基组的基本原理是什么？其它报道中说 The calculations with Gaussian94 used three sets of relativistic effective core potentials (RECP) for platinum: the Los Alamos potentials LANLl [29] and LANL2 [30], and the RECP derived by the Dolg group [31] whose pseudoorbital basis set was reoptimized by PClissier (basis designated DP) and, in some runs,augmented by two uncontracted f functions with the exponents 0.5 and 1.5 (DP*) [32] (Supplementary Material). The double-c pseudoorbital basis set corresponding to the LANL2 potential, LANL2DZ, which does not contain polarization functions, was augmented in one part of the calculations (basis LANL2DZ*) by a single f function with an exponent of 0.78 .Whereas the LANLl pseudopotential for platinum replaces all but the ten 5d and 6s electrons, the LANL2 and DP RECP's add the eight 5s and 5p electrons to the valence space. The calculations with Gaussian94 used the direct mode for the SCF part and the semi-direct mode for the MP2 post-SCF treatment, except for the calculation using the DP*/6-31G** basis set, where the full-direct mode had to be employed for MP2 because of disk space limitations (the semi-direct integral processing at the MP2 level would have required a memory allocation of 18.2 Gb). 看不太懂，希望高手赐教！希望能具体分析一下Pt-N与Pt-Cl的体系用lanl2dz的原理。谢谢

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