[交流] 【求助】dmol过渡态确认已有1人参与

6楼: Originally posted by qdykswang at 2013-12-10 22:52:56
First of all, when your QST finishes, set up the TS Confirmation but click 'save files' instead of 'run.' It will create a folder with a name like <name> DMol3 TSConf with the files <name&g ...

Originally posted by lovemydog at 2010-10-05 09:42:12:
要用TS confirmation确认的。过渡态只能有一个虚频，而且绝对值大于100才比较可靠

Originally posted by charityqi at 2010-10-08 21:06:40:
谢谢，那做TS CONFIRMATION 时需要轨迹文件，用TS opt的轨迹文件并不是从反应物到生成物的呀？