分子计算理论方法及在化工计算中的应用

Molecular calculation theory method and it's application in chemical engineering calculation field

论述了量子力学中从头计算、半经验和密度泛函方法及分子力学的基础理论,概述了常用的MD、MC 分子模拟方法,总结了多种应用软件的主要功能,并结合实例对Hyperchem.7软件的功能进行了具体的说明。

The Ab initio,Semi-empirical,DFT calculation methods of the quantum mechanics and the basic theories of the moleculemechanics were discussed,the MD,MC methods of molecular simulation were reviewed,the major functions of some commercial soft-ware were summarized,and taking HyperChem.7 as an example,some molecular simulation cases were discussed in details.