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Are there semiempirical hybrid functionals? Having just written the article and looked in the Gaussian manual list, I'm not so sure. Maybe it doesn't make sense since you set the parameters in an empirical sense.
WilliamDParker16:03, 28 March 2007 (UTC)reply
Having recently reviewed some of Perdew's articles
[1][2], it turns out that LYP correlation is empirical in that it is fit with four parameters, and any mixing of Hartree-Fock exchange with more than one paramters is semiempirical because it is fit to some set of experimental outcomes
WilliamDParker20:17, 7 May 2007 (UTC)reply
Continuing on this, remember Adamo and Barone implemented the Purdue NON-empirical formulation as the 'B1LYP' functional in Chem Phys Lett. 274 (1997).
[3]. This is available in Both Gaussian and Neese's ORCA, as well as many other packages.
RabidDutchman (
talk)
11:30, 18 August 2008 (UTC)reply
B3LYP is a semi-empirical functional, because the three parameters were obtained by fitting the results on atoms and small molecules to those given by a more accurate method, which I believe is Pople's G1 or G2 method.
Hi ! I would like to signale that I have written a version of
hybrid functional in french that is more complete and detailed than this english version. Maybe kind translators can use it to improve the page. Faithfully yours,
Grimlock (
talk)
14:07, 11 August 2010 (UTC)reply