[交流] 【求助】Gaussian 溶剂化效应

Originally posted by 314202528 at 2011-01-04 16:55:31:

谢谢了！那请问，我想做在溶液中的频率，应用哪种方法？PCM?还是Onsager？命令怎么写啊？

Originally posted by 314202528 at 2011-01-03 21:19:49:
Gaussian中用IPCM模型做溶剂化效应命令如下写：
b3lyp/6-311+G（2d,2p）scrf=ipcm freq
出现如下错误:
Only single-points with IPCM
Error termination via Lnk1e in D:\soft\gvinstall\l1.exe at Mon Jan  ...

Originally posted by fooo at 2011-01-04 04:27:50:
出错信息好像是说IPCM模型只能算单点，不能做频率计算。