[交流] 【讨论】一个关于基组设置的问题

Originally posted by topten-gg at 2009-7-7 21:12:
好像是DNP是相当于6-31g**  你看看说明书吧

我也没有再查

Originally posted by topten-gg at 2009-7-7 21:15:
The size of the DND basis is comparable to Gaussian 6-31G* basis sets, and DNP basis sets are comparable to 6-31G** sets. However, the numerical basis set is much more accurate than a Gaussian basi ...

Originally posted by wmm－11 at 2009-7-7 21:47:
原来说明书里有呀，我简单搜了一下，没看到，呵呵，我再仔细查查，多谢多谢哦~~

Originally posted by topten-gg at 2009-7-7 23:00:
说明书里面搜索DNP就找到了

Originally posted by wmm－11 at 2009-7-8 11:21:
恩，我看到了，说DND~6031G*, DNP~6-31G**,其他还有两个档MIN和DN，比前两个基组更简单一些，也没说具体对应哪个。
我现在的问题是：
我需要重复一个别人的计算，他用的方法是BL3YP/6-311G(d)，而在MS的Dmol中我 ...

Originally posted by qasd at 2009-7-8 16:23:
恐怕不行。差别很大