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

  • 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