[交流] 【求助】请教计算raman频率的步骤

Originally posted by gmy1990 at 2011-01-18 21:44:15:
不是高手，没有发现有啥问题

Originally posted by manson1998 at 2011-01-19 09:08:03:
u can have a try to verify

Originally posted by yzw525838362 at 2011-01-18 10:53:11:
因为不会上传图片，步骤在附件里面，有什么不对的地方，希望大牛们能指导小弟一点点
计算甲苯：
先用gview画出甲苯：
然后选择gview标题栏的calculate中的gaussian calculation setup：
选择“job type”标题 ...

Originally posted by hexinchem at 2011-01-19 11:13:27:
没有问题啊~ 我是这样做的

Originally posted by yzw525838362 at 2011-01-19 11:23:16:

是不是和用仪器测出来的核对下？

Originally posted by manson1998 at 2011-01-19 17:58:27:


i mean u first have a try to calculate
then the result can be compared to the experiment.
maybe your computational method or the inital structure is not appropriate