Comparative analysis of electrostatic potential maxima and minima on molecular surfaces, as determined by three methods and a variety of basis sets

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• 作者：Kevin E. Riley^aAuthor Vitae ; Khanh-An Tran^a ; Pat Lane^b ; Jane S. Murray^b ; ^c ; ^{jane.s.murray@gmail.com}Author Vitae ; Peter Politzer^b ; ^cAuthor Vitae
• 关键词：Electrostatic potentials ; Molecular surfaces ; Quantitative analysis ; Methods ; Basis sets
• 刊名：Journal of Computational Science
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：17
• 期：part_P1
• 页码：273-284
• 全文大小：1559 K
• 卷排序：17

文摘

For a given basis set, the HF, B3LYP and M06-2X electrostatic potentials give comparable results. Reliable electrostatic potentials can be obtained without polarization functions on hydrogens. Polarization functions are essential on first-row as well as higher-row atoms. The recommended basis set for electrostatic potential calculations is the 6-31G*. If the 6-31G* is precluded then the 3-21G* is likely to be an acceptable alternative.