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heyo_123(金币+1):鼓励交流！！ 2010-11-20 10:16:53
qzhaosdu(金币+6):谢谢！ 2010-11-20 10:21:19
My adviser mentioned once that the MP2 method is not good for big transition metals. not sure if I recall it right..
SVWN5 occasionally gives better geometry than B3LYP in cases, but the energies are not trustable.
DFT-D such as wB97XD including the dispersion correction, are better than the conventional DFT methods in such cases, since they count the long range forces.
CCSD(T) are not quite affordable for those, unless you are carrying them out on extremely big computing clusters, which is not worthy. |
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