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

LDA exchange [Dirac1930]
Becke 1988 [Becke1988]
The correction term to LDA proposed by Becke [Becke1988]
Perdew–Wang 1986 [Perdew1986]

Correlation functionals

The Vosko–Wilk–Nusair LDA correlation functional (VWN5) [Vosko1980]
The Lee–Yang–Parr functional [Lee1988]
Perdew 1986 [Perdew1986]

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