使用B3LYP-D3基组后引用论文求助

乱丶风华

如题，我在论文的计算过程中运用了B3LYP-6-31g**结合DFT-D3(BJ)的方法，看了社长的《写计算化学文章时引用理论方法、基组、程序时应注意的问题》发现我需要添加基组的引用说明，我用的是G09 D.01版本，手打的EmpiricalDispersion=GD3BJ。想请问一下各位大佬关于这个使用的基组与色散矫正我需要引用哪些文献。

indec

6-31G**: (a) Hariharan, P. C.; Pople, J. A. Accuracy of AH Nequilibrium Geometries by Single Determinant Molecular Orbital Theory. Molecular Physics 1974, 27 (1), 209–214. (b) Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Laham, Al, M. A.; Shirley, W. A.; Mantzaris, J. A Complete Basis Set Model Chemistry. I. the Total Energies of Closed‐Shell Atoms and Hydrides of the First‐Row Elements. J. Chem. Phys. 1988, 89 (4), 2193–2218.
D3: Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132 (15), 154104.
BJ: Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory. J. Comput. Chem. 2011, 32 (7), 1456–1465.

乱丶风华

indec 发表于 2021-4-13 07:13
6-31G**: (a) Hariharan, P. C.; Pople, J. A. Accuracy of AH Nequilibrium Geometries by Single Determi ...

感谢大佬！！！谢谢您的帮助！