Density-functionals available in DIRAC using the .DFT keyword

Below is a list of density functionals available with the keyword .DFT in DIRAC:

Exchange functionals

Correlation functionals

Predefined combinations

LDA functionals

The explicit definitions in terms of GGAKEY is also given.

LDA
GGAKEY Slater=1.0 VWN5=1.0
SVWN5
GGAKEY Slater=1.0 VWN5=1.0
SVWN3
GGAKEY Slater=1.0 VWN3=1.0
Xalpha
...

GGA functionals

The explicit definitions in terms of GGAKEY is also given.

BLYP
GGAKEY Slater=1.0 Becke=1.0 LYP=1.0
PBE
GGAKEY PBEx=1.0 PBEc=1.0
RPBE
GGAKEY RPBEX=1.0 PBEC=1.0
BP86
GGAKEY Slater=1.0 Becke=1.0 P86c=1.0 PZ81=1.0
BPW91
GGAKEY Slater=1.0 Becke=1.0 PW91c=1.0
PP86
GGAKEY PW86x=1.0 P86c=1.0
KT1
GGAKEY Slater=1.0 VWN5=1.0 KT=-0.006
KT2
GGAKEY Slater=1.07173 VWN5=0.576727 KT=-0.006
KT3
GGAKEY Slater=1.092 OPTX=-0.925452 LYP=0.864409 KT=-0.004
OLYP
GGAKEY Slater=1.05151 OPTX=-1.43169 LYP=1.0

Hybrid functionals

The explicit definitions in terms of GGAKEY is also given.

B3LYP
GGAKEY Slater=0.8 Becke=0.72 HF=0.2 VWN5=0.19 LYP=0.81
B3LYP-G
GGAKEY Slater=0.8 Becke=0.72 HF=0.2 VWN3=0.19 LYP=0.81
B3P86
GGAKEY Slater=0.8 Becke=0.72 VWN5=0.19 P86c=0.81
B3P86-G
GGAKEY Slater=0.8 Becke=0.72 VWN3=0.19 P86c=0.81
PBE0
GGAKEY PBEx=0.75 PBEC=1.0 HF=0.25 HF
PBE38
GGAKEY PBEx=0.625 PBEx HF=0.375 PBEC=1.0

Long-range corrected functionals

The explicit definitions in terms of CAM is also given.

CAMB3LYP
CAM p:alpha=0.19 p:beta=0.46 p:mu=0.33 x:slater=1 x:becke=1 c:lyp=0.81 c:vwn5=0.19