3楼: Originally posted by PBHU at 2011-10-14 13:23:12:
感谢答复，高斯优化和频率计算输出文件中能找到这个势能值吗？

1楼: Originally posted by PBHU at 2011-10-13 20:20:26:
如题，谢谢~

2楼: Originally posted by dreamyeye at 2011-10-14 12:19:15:
VVALUE is a required variable keyword that specifies the value of the potential (in a.u.) at the saddle point.
就是势能。应该就是我们算出来的电子的能量，不包含零点能。

4楼: Originally posted by dreamyeye at 2011-10-14 19:02:21:
就是我们通常用hf，dft，mp2等方法算出来的那个能量。自洽场迭代收敛之后得到的那个能量。