[CPMD-list] B3LYP implementation

[Алексей Карговский]

Hi all,

In CPMD3.9.2 I found out some strange thing... B3LYP is implemented with unusual correlation
part: 0.19EC(LYP,local)+0.81EC(LYP,local+nolocal) while standard form is
0.19EC(VWN)+0.81EC(LYP,local+nolocal) (as in GAMESS(VWN5) or Gaussian(VWN3)).
Maybe, right form is 0.19*VWN+0.81*LYP+0.81*GLYP (now 1.0*LYP+0.81*GLYP)?
What are your opinions?

Best regards,
Alex Kargovsky
Department of Physics,
Moscow State University