标题: 一篇关于DFT的tutorial review Int. J. Quantum Chem. 2020; e26332. [打印本页] 作者Author: yflchx 时间: 2020-6-28 21:32 标题: 一篇关于DFT的tutorial review Int. J. Quantum Chem. 2020; e26332. P. Morgante, R. Peverati, The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations. Int. J. Quantum Chem. 2020; e26332.
怎么计算，怎么合理选择计算级别：
作者的说法：
“• Always follow recommendations from experts in the field when choosing any combination of functional and basis sets.
• Avoid picking a functional/basis set only because they are popular.
• The best way to pick a functional is to compare the chemical problem under consideration with similar problems collected in databases of high-level computational data. Databases can also give an indication on the expected accuracy of the results (i.e., estimate the error bars associated with a calculation).
• Basis sets are responsible for two types of errors—BSIE and BSSE. Both errors can be alleviated by choosing a suitably large basis set and, in some specific situations, by using appropriate techniques (CP corrections).
• Do not use B3LYP/6-31G* blindly. It cannot be universally trusted.”
作者Author: yflchx 时间: 2020-6-29 16:11
补一篇参照：
Lars Goerigk and Nisha Mehta, A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User.
Australian Journal of Chemistry 72(8), 563-573. https://doi.org/10.1071/CH19023作者Author: naonao5205 时间: 2020-6-29 17:46
Lars Goerigk and Nisha Mehta, A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User.作者Author: sobereva 时间: 2020-6-29 21:07 作者Author: yflchx 时间: 2020-6-29 22:26
