9楼: Originally posted by 1031100146 at 2015-10-18 11:40:53
1、    # opt b3lyp/6-31+g scrf=(cpcm,solvent=methanol)
2、   yes...

11楼: Originally posted by xzh410512206 at 2015-10-19 11:32:19
谢谢。
可是，实际测试的时候分子偶极矩应该跟溶剂无关的吧，您为什么还加了具体溶剂呢 ？...

13楼: Originally posted by xzh410512206 at 2015-10-22 09:45:15
请问：我加了弥散  用aug-cc-pVTZ，算了两天结果是这样，是不收敛吗？
4个结构都是这样



Rotational constants (GHZ):      0.1896081      0.0679866      0.0659384
Leave Link  202 at Mon Oct 19 17 ...

14楼: Originally posted by 1031100146 at 2015-10-22 12:04:59
因为基组太大，耗时长，
你可以考虑我用B3LYP/6-31+(G)基组...

4楼: Originally posted by WanderingHeart at 2015-10-17 08:24:12
你要算的是基态的电偶极矩？算的不准确可能是因为你的基态没有收敛吧...

9楼: Originally posted by 1031100146 at 2015-10-18 11:40:53
1、    # opt b3lyp/6-31+g scrf=(cpcm,solvent=methanol)
2、   yes...

17楼: Originally posted by ZJboy at 2015-10-31 19:48:53
在不加极化的前提下加弥散是不明智的。...