manual   quickstart   instguide   update   basis

Next: 17.4.1 Technical definitions of Up: 17 THE DENSITY FUNCTIONAL Previous: 17.3.7 Grid printing (GRIDPRINT)   Contents   Index   PDF

17.4 Density Functionals

Widely used functional combinations can be specified via convenient keywords. These can be entered, for example via {df-rks,pbe} (do a single KS calculation with PBE) or {dfunc,pbe} (which will instruct all following KS calculations to use PBE by default). The following table lists the defined alias density functional combinations:

alias functionals factors Ref
B B88 1 doi:10.1103/PhysRevA.38.3098
B-LYP B88:LYP 1:1
BLYP B88:LYP 1:1
B-P B88:P86 1:1
BP86 B88:P86 1:1
B-VWN B88:VWN5 1:1
B3LYP EXACT:B88:DIRAC:LYP:VWN5 0.2:0.72:0.08:0.81:0.19
B3LYP3 EXACT:B88:DIRAC:LYP:VWN3 0.2:0.72:0.08:0.81:0.19
B3LYP5 EXACT:B88:DIRAC:LYP:VWN5 0.2:0.72:0.08:0.81:0.19
B88X B88 1 doi:10.1103/PhysRevA.38.3098
B97 EXACT:B97DF 0.1943:1
B97R EXACT:B97RDF 0.21:1
BECKE B88 1 doi:10.1103/PhysRevA.38.3098
BH-LYP EXACT:B88:LYP 0.5:0.5:1
CS CS1 1
D DIRAC 1
HFB B88 1 doi:10.1103/PhysRevA.38.3098
HFS DIRAC 1
LDA DIRAC:VWN5 1:1
LSDAC PW92C 1 doi:10.1103/PhysRevB.45.13244
LSDC PW92C 1 doi:10.1103/PhysRevB.45.13244
LYP88 LYP 1
MM05 EXACT:M05X:M05C 0.28:0.72:1 doi:10.1063/1.2126975
MM05-2X EXACT:M052XX:M052XC 0.56:0.44:1 doi:10.1021/ct0502763
MM06 EXACT:M06X:M06C 0.27:0.73:1 doi:10.1007/s00214-007-0310-x
MM06-2X EXACT:M062XX:M062XC 0.54:0.46:1 doi:10.1007/s00214-007-0310-x
MM06-L M06LX:M06LC 1:1 doi:10.1063/1.2370993
MM06-HF EXACT:M06HFX:M06HFC 1:1:1 doi:10.1021/jp066479k
PBE PBEX:PBEC 1:1 doi:10.1103/PhysRevLett.77.3865
PBE0 EXACT:PBEX:PBEC 0.25:0.75:1 doi:10.1063/1.478522
PBE0MOL EXACT:PBEX:PW91C 0.25:0.75:1
PBEREV PBEXREV:PBEC 1:1
PW91 PW91X:PW91C 1:1 doi:10.1103/PhysRevB.46.6671
S DIRAC 1
S-VWN DIRAC:VWN5 1:1
SLATER DIRAC 1
VS99 VSXC 1
VWN VWN5 1
VWN80 VWN5 1
M05 EXACT:XC-M05 0.28:1 doi:10.1063/1.2126975
M05-2X EXACT:XC-M05-2X 0.56:1 doi:10.1021/ct0502763
M06 EXACT:XC-M06 0.27:1 doi:10.1007/s00214-007-0310-x
M06-2X EXACT:XC-M06-2X 0.54:1 doi:10.1007/s00214-007-0310-x
M06-L XC-M06-L 1 doi:10.1063/1.2370993
M06-HF EXACT:XC-M06-HF 1:1 doi:10.1021/jp066479k
M08-HX EXACT:XC-M08-HX 0.5223:1
M08-SO EXACT:XC-M08-SO 0.5679:1
M11-L XC-M11-L 1
SOGGA XC-SOGGA 1
SOGGA11 XC-SOGGA11 1
SOGGA11-X EXACT:XC-SOGGA11-X 0.4015:1
TPSS TPSSX:TPSSC 1:1 doi:10.1103/PhysRevLett.91.146401
TPSSH EXACT:TPSSX:TPSSC 0.1:0.9:1 doi:10.1063/1.1626543
M12HFC EXACT:M12C 1:1 doi:10.1063/1.4768228
HJSWPBE HJSWPBEX:PBEC 1:1 doi:10.1063/1.2921797
HJSWPBEH EXACT:HJSWPBEX:PBEC 0.2:0.8:1 doi:10.1063/1.3073302
TCSWPBE EXERFPBE:ECERFPBE 1:1 doi:10.1063/1.1824896
PBESOL PBESOLX:PBESOLC 1:1 doi:10.1103/PhysRevLett.100.136406



Subsections

Next: 17.4.1 Technical definitions of Up: 17 THE DENSITY FUNCTIONAL Previous: 17.3.7 Grid printing (GRIDPRINT)   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2017-12-13