This is part of the ongoing series of blogs where I write about the how-to of the molecular modelling. This is mainly focused on the software side of it (GAMESS). Modelling tr…

摘要：本文以1,3-丁二烯的顺反构象异构体转化为例详解了：（1）如何用量化计算软件高斯(Gaussian)的TS、QST2、QST3三种方法来搜索过渡态（Transition state）结构；（2）如何确认过渡态结构；（3）如何构建反应路径以及计算反应能垒等。 ...