几个小分子静电势的密度泛函理论计算

运用多种密度泛函理论(DFT)方法和从头算(ab initio)方法,研究了具有代表性的一系列分子的静电势,选择QCISD计算出的分子静电势为标准静电势,通过比较多种DFT法和QCISD从头算,以及它们之间的均方根偏差和静电势差值曲线图,结果表明B3LYP-DFT法与QCISD-ab initio法计算结果较吻合,暗示了B3LYP-DFT法在得到分子静电势时是一个有用的工具,尤其对于从头计算难以进行研究的大分子体系.

Electrostatic potential of several small molecules from density functional theory

A number of density functional theory(DFT) methods were used to calculate the electrostatic potential for the series of molecules N_2,F_2,NH_3,H_2O,CHF_3,CHCl_3,C_6H_6, TiF_4,CO(NH_2)_2 and C_4H_5N_3O compared with QCISD(quadratic configuration interaction method including single and double substitutions) results.Comparisons were made between the DFT computed results and the QCISD ab initio ones and MP2 ab initio ones,compared with the root-mean-square deviation and electrostatic potential difference contours figures.It was found that the hybrid DFT method B3LYP,yields electrostatic potential in good agreement with the QCISD results.It is suggest this is a useful approach,especially for large molecules that are difficult to study by ab initio methods.