分子静电势密度泛函计算方法

The Computational Method of Molecular Electrostatic Potentials Obtained by Density Function Theory

运用多种密度泛函理论 (DFT)方法和从头算 (abinitio)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 ,结果表明B3LYP DFT法与QCISD abinitio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 。

A number of DFT methods were used to calculat e the electrostatic potential for the series of molecules N 2 ?F 2 ?NH 3 ?H 2 O?CHF 3 ?CHCl 3 ?C 6 H 6 ?TiF 4 ?CO(NH 2 ) 2 and C 4 H 5 N 3 O compared with QCISD results. Compari sons 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. It was foun d that the hybrid DFT method: B3LYP, yields electrostatic potential in good agre ement with the QCISD results. It is suggest this is a useful approach, especiall y for large molecules that are difficult to study by ab initio methods.