标题: MIDI! basis set [打印本页] 作者Author: aitouna 时间: 2020-1-3 20:21 标题: MIDI! basis set Hello Dear Researchers,By curiosity, why the MIDI! basis set is less used in calculation or at least mentioned in literature. What's the advantages of this basis set ? and how we can use it ?
Sinceely, 作者Author: sobereva 时间: 2020-1-3 20:30
The MIDI! basis set was specifically designed for geometry opimization purpose, its size is smaller than 6-31G* (because MIDI! doesn't contain d polarization function for carbon compared to 6-31G*), while the result of geometry optimization is even better.
The MIDI! is indeed not popular, mainly because its advantage is not quite significant, also because the better 6-311G* now can be easily applied to systems consisting of 100~200 atoms, therefore currently MIDI! has little practical use.
You can directly use it in Gaussian by inputting "MIDIX" keyword. For optimization of very large organic system, the MIDI! may be still worth to use. 作者Author: aitouna 时间: 2020-1-3 21:41
Thank you very much Professor for the clarifications.