[交流] 【讨论】过渡态能量

Originally posted by lyy880530 at 2010-12-08 09:18:09:

虚频是848.18，是用的B3LYP方法。
complexation energies 和symmetry breaking怎么考虑，都会产生什么影响呢

Originally posted by lyy880530 at 2010-12-07 19:31:00:
计算的体系有两个过渡态的能量都比与其相连的一侧极小值的能量低，并且低的多的那个达到了7kcal/mol，从过渡态的振动方式上看，应该是正确的，基态和激发态找到的过渡态的结构也差不多。跑IRC没有正常结束，但是取 ...

Originally posted by mchen10 at 2010-12-08 04:09:28:


how big is the imaginary frequency? what method did you use? have you counted in the complexation energies?

if you are using DFT method with HF exchange as a component, for instance b3lyp, i ...