:orphan: Density-functionals available in DIRAC using the :ref:`HAMILTONIAN_.DFT` keyword ================================================================================ Below is a list of density functionals available with the keyword :ref:`HAMILTONIAN_.DFT` in DIRAC: *Exchange functionals* ----------------------- - LDA exchange :cite:`Dirac1930` - Becke 1988 :cite:`Becke1988` - The correction term to LDA proposed by Becke :cite:`Becke1988` - Perdew--Wang 1986 :cite:`Perdew1986` *Correlation functionals* -------------------------- - The Vosko--Wilk--Nusair LDA correlation functional (VWN5) :cite:`Vosko1980` - The Lee--Yang--Parr functional :cite:`Lee1988` - Perdew 1986 :cite:`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