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 ,尤其对于从头计算难以进行研究的大分子体系 Using a variety of density functional theory (DFT) and ab initio methods, the electrostatic potential of a representative series of molecules was studied, and the molecular electrostatic potential calculated by QCISD was selected as the standard electrostatic potential. By comparing various DFT Method and QCISD ab initio calculation, and the rms deviation between them. The results show that the B3LYP DFT method is in good agreement with the QCISD abinitio method, which implies that the B3LYP DFT method is a useful tool in obtaining the molecular electrostatic potential, especially for the ab initio Calculate difficult to study the macromolecular system