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B3LYP的发展历程
B3LYP的发展历程
会翻译一下)http://www.ccl.net/chemistry/resources/messages/2002/05/22.008-dir/index.html
总结一下:
1。xc -LYP (1988)
2。c-VWN (1980)
3。Becke's:发明杂化泛函(1993)
1.0 x (local correlation) + 0.81 XC(gradient-correction for correlation)
4。Frisch:发明 B 3 LYP(高斯里面用的, 1994)
0.81 (LYP local+gradient-correction) + 0.19 (VWN3 local)
"The reason for including VWN was that, unlike most correlation functionals, LYP does not have
distinct local and gradient-corrected terms. "
1# lihb734
总结一下:
1。xc -LYP (1988)
2。c-VWN (1980)
3。Becke's:发明杂化泛函(1993)
1.0 x (local correlation) + 0.81 XC(gradient-correction for
correlation)
4。Frisch:发明 B 3 LY ...
chao 发表于 2009-11-20 04:36
对于我来说,也是同样如此啊。