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[求助]
軌道相關(guān)的問(wèn)題
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| 我最近看到有關(guān)Pt結(jié)構(gòu)的體系，結(jié)構(gòu)中與Pt相連的原子是N、Cl即有Pt-N與Pt-Cl鍵，計(jì)算基組用的是LANL2DZ,方法是DFT，我想問(wèn)一下用這個(gè)基組的基本原理是什么？其它報(bào)道中說(shuō) 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，希望高手賜教！希望能具體分析一下Pt-N與Pt-Cl的體系用lanl2dz的原理。謝謝 |
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