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[求助]
重金属配合物的量化计算方法实现交流
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4f电子计算收敛还是比较困难的，最近想挑战一下稀土配合物的量化计算。阅读了大量的量化文献。其中有一篇最为经典，为了在Gaussian中复现该文献内容，想跟大家做个交流。 Inorganic Chemistry, 38,6 1999 其中描述了有机物与稀土离子间的作用，其中量化计算的方法描述为： The QM ab initio calculations were performed at the HF level using the Gaussian-94 package.52 The 46 + 4fn core electrons of the lanthanide cations were described by the quasi relativistic pseudopotential of Dolg et al.,53,54 and and the valence electrons, by a (7s,6p,5d)/[5s,4p,3d] Gaussian basis set supplemented by one f polarization function of exponent 0.591 as optimized for La by Frenking et al.55 This exponent was kept for the whole series of lanthanides. Calculations on the Eu3+‚‚‚OPH3 system, using a smaller core of 28 electrons for the pseudopotential (i.e. including the 4s, 4p, 4d, and 4f electrons in the valence space), showed that the use of a large core pseudopotential for our purpose is satisfactory. The H, C, N, O, and P atoms were described by the standard Dunning-Hay double-zeta basis set 57 adding one 3d polarization function on the P atom of exponent zeta3d= 0.37 (referred to hereafter as “DZ” basis set). In some additional test calculations, polarization functions on the atoms of L were also added (exponents being zeta3dC= 0.75, zeta3dO= 0.85, zeta3dN= 0.80, and zeta2pH= 0.80), leading to the DZ* basis set. 那么，为了实现这一过程，我想可以通过混合基组来实现。查阅了相应的基组用户手册， 文献说HCNOP用Dunning-Hay double-zeta basis set。对应的关键词是D95V或者D95加入极化函数，应该为D95V*或者D95。这个没什么问题。 对于4f金属离子用quasi relativistic pseudopotential方法，属于SDD基组，那么对于小核赝势为MWB28，对于大核赝势为MWB46~60（分别La~Lu）。但是根据文献描述的说采用了 (7s,6p,5d)/[5s,4p,3d] Gaussian basis set supplemented by one f polarization function of exponent 0.591。那么这部分的基组该如何描述呢？ 谢谢大家！ |
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