Stachowicz-Kuśnierz Anna, Korchowiec Beata, Korchowiec Jacek
Faculty of Chemistry, Jagiellonian University, Krakow, Poland.
J Comput Chem. 2020 Nov 15;41(30):2591-2597. doi: 10.1002/jcc.26414. Epub 2020 Sep 9.
Partial atomic charges are important force field parameters. They are usually computed by applying quantum-chemical calculations and the assumed population scheme. In this study polarization consistent scheme of deriving a charge distribution inside solute molecule is proposed. The environment effect is explicitly taken into account by distributing solvent molecules around the solute target. The performed analysis includes a few computational schemes (HF, MP2, B3LYP, and M026X), basis sets (cc-pvnz, n = 2, 3, …, 6), and electrostatically derived charge distributions (KS, CHELP, CHELPG, and HLY). It is demonstrated that the environment effect is very important and cannot be disregarded. The second solvation shell should be included to achieve the charge convergence. Huge corrections to charge distribution are due to induction and dispersion. The B3LYP/cc-pvqz level of theory is recommended for deriving the charges within self-consistent polarization scheme.
部分原子电荷是重要的力场参数。它们通常通过应用量子化学计算和假定的布居方案来计算。在本研究中，提出了一种推导溶质分子内部电荷分布的极化一致方案。通过在溶质目标周围分布溶剂分子来明确考虑环境效应。所进行的分析包括几种计算方案（HF、MP2、B3LYP和M026X）、基组（cc-pvnz，n = 2、3、…、6）以及静电推导的电荷分布（KS、CHELP、CHELPG和HLY）。结果表明，环境效应非常重要，不能忽视。应包括第二溶剂化层以实现电荷收敛。电荷分布的巨大修正归因于诱导和色散。建议使用B3LYP/cc-pvqz理论水平在自洽极化方案中推导电荷。
