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
