2楼: Originally posted by 枪下游魂 at 2013-10-31 18:07:12
在基态下，只需写opt freq即可。
TD激发态，需要用--Link1--分割，写一起不排除高斯算到频率会报错。

3楼: Originally posted by pq33714 at 2013-10-31 20:09:05
能不能给我一个具体的格式看看，我是新手，麻烦了...

4楼: Originally posted by 枪下游魂 at 2013-11-01 06:34:44
差不多就是这样：
%chk=1.chk
#p opt hf/3-21g geom

title

分子描述


--Link1--
%chk=1.chk
#p freq hf/3-21G guess=read geom=allcheck...

5楼: Originally posted by pq33714 at 2013-11-01 09:30:37
#p freq hf/3-21G guess=read geom=allcheck里面这个p能省略吗？我每次算都没有。...