标题: 用TDDFT计算激发态的审稿意见的咨询 [打印本页] 作者Author: z1065480896 时间: 2019-7-28 13:26 标题: 用TDDFT计算激发态的审稿意见的咨询 背景：我用m06-2x和b3lyp泛函算了三个同一些列的小分子三重激发态的相关能量。其中一个审稿人给了如下问题。
1.Using TDDFT method is not a good method for calculating excited state energies compared to CI and CCSD/CCSDT methods, the authors did not justify the use of TDDFT method/B3LYP and M062X for their calculations.
2. 自己在文章，写了一句“DFT is faster than Hartree-Fock (HF) calculations and gives more accurate results at the same time”审稿人让我插入相关文献。（我记得在听课时，sob老师讲过DFT的计算量比HF略大，而精度远高于HF） 作者Author: sobereva 时间: 2019-7-28 16:32
1 Phys. Chem. Chem. Phys., 2011, 13, 16987–16998 图2一目了然
“Using TDDFT method is not a good method for calculating excited state energies compared to CI and CCSD/CCSDT methods”这说法纯属搞笑。CIS还能不如TDDFT？TDDFT的精度都已经是CIS(D)的级别了，双杂化TDDFT精度都已经整体超越CIS(D)了。