Hi,
Can somebody let me know if the following definitions of the functionals are correct? Just want to make sure I am defining them correctly. I would really appreciate your help.
mPW1PW91: xc mpw91 0.75 HFexch 0.25 perdew91
mPW1PBE: xc mpw91 0.75 HFexch 0.25 cpbe96
B1LYP: xc becke88 0.75 HFexch 0.25 lyp
CAM-B3LYP: xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
mPW1LYP: xc mpw91 0.75 HFexch 0.25 lyp
B3PW91: xc acm
X3LYP: xc vwn_1_rpa 0.129 lyp 0.871 hfexch 0.218 slater 0.782 \
becke88 nonlocal 0.542 xperdew91 nonlocal 0.167
mPW3PBE: xc cpbe96 0.81 HFexch 0.2 slater 0.8 mpw91 nonlocal 0.72
B3P86: xc vwn_1_rpa 1.00 perdew86 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.72
TPSSh: xc xctpssh
VSXC: xc vs98
BP86: xc becke88 perdew86
BLYP: xc becke88 lyp
Thanks.
|