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本文试图用量子化学CNDO/2法获得的波函数进行分子静电势计算。依据分子静电势的计算公式,推导并展开了计算积分的计算公式,并用FORTRAN—Ⅳ和BASIC语言设计了计算机程序CMEP,其中近似2计算后绘出的分子静电势图与从头计算(STO—3G)所获静电势图重合较好。此方法为药物和生化分子的静电势研究提供了便利的工具。
In this paper, we attempt to calculate the molecular electrostatic potential using the wave function obtained by the quantum chemistry CNDO / 2 method. According to the calculation formula of molecular electrostatic potential, the calculation formula of integral is deduced and expanded. The computer program CMEP is designed by FORTRAN-Ⅳ and BASIC. The electrostatic potentials plotted by approximation 2 is compared with ab initio calculation (STO-3G The electrostatic potential obtained by the coincidence of good. This method provides a convenient tool for the electrostatic potential studies of drugs and biochemical molecules.