也有例外,比如某些铁配合物用B3LYP效果还可以,不过必须有文献做过benchmark证明对于这个特定的金属、特定...
These methods are, at least, two orders of magnitude faster than conventional DFT, only require modest central memory, and in this paper we aim to benchmark their accuracy against rigorous and resource hungry quantum mechanical methods. We focused on 38 water structures studied by MP2 and CCSD...
也有例外,比如某些铁配合物用B3LYP效果还可以,不过必须有文献做过benchmark证明对于这个特定的金属、特定...