LC-wPBE与LC-PBE0不是一个泛函吧作者Author: ymygca 时间: 2019-6-15 02:39
Answer from Gaussian Help team:
"wPBEh" is the keyword that requests the exchange functional that is used in "LC-wPBE", then you need to combine such keyword with a correlation functional, "PBE" in the case of "LC-wPBE". So, if you use the keyword "wPBEhPBE" you will get the same exchange and correlation combination as in "LC-wPBE" but without doing long-range exchange correction.
If what you want is to use "LC-wHPBE" instead with and without long-range correction, then you would need to use IOp(3/74) to explicitly request the combination of exchange and correlation functionals without long-range exchange correction. In this case, you would need to use "LC-wHPBE IOp(3/74=03909)".作者Author: ZHANGZY 时间: 2019-9-1 22:29
还是没搞明白 LC-PBE0 关键词，请问怎么写？作者Author: xiaoma0417 时间: 2019-10-2 09:27
Gaussian中非内置的理论方法和泛函的用法,http://bbs.keinsci.com/thread-3997-1-1.html
2.2 PBE0及变体
insights into the photobehavior of fluorescent oxazinone quinazoline, and Difluoroboron derivatives:molecular design based on the structure-property relationships这篇文章中就用了LC-w*PBE, 文中思路都用了b3lyp/6-311G*在乙醇溶液中做的基态和激发态的优化。然后在基态和激发态优化的结构基础上，再用LC-w*PBE算激发态。所以，如果你想用LC-w*PBE计算荧光，是不是可以用别的泛函去优化，然后再计算激发态？这样不考虑溶剂，应该是没有什么问题的。如果考虑溶剂，取激发态优化的结构再单独做一次电子激发计算得到S0->S1的能量，此时激发态处于非平衡溶剂，和发射光谱的溶剂实际特征恰相反。作者Author: sobereva 时间: 2020-5-1 02:45
参考
在Gaussian中自定义范围分离泛函的方法 http://sobereva.com/550（http://bbs.keinsci.com/thread-17256-1-1.html）