2楼: Originally posted by zhou2009 at 2013-12-09 14:57:46
应是WB97XD吧？它算范德华作用，还算是靠谱的。

4楼: Originally posted by 枪下游魂 at 2013-12-09 19:00:29
wb97xd/6-311+g(d ,p)/fit

再不行贴出报错信息

5楼: Originally posted by zhangou5166 at 2013-12-09 20:37:03
输入语句是 #p opt=(maxcyc=200,calcfc,ts,noeigentest) freq=noraman wb97xd/6-311+g(d  ,p) geom=connectivity

QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
c,ts,noeigentest) freq=noraman ...