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available_functionals.txt
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LDA
- VWN
- PW92
- Xonly
- Xalpha
GGA
- BP86
- BP86-D
- BP86-D3
- BP86-D3(BJ)
- BP86-D4
- BP86-dDsC
- PW91
- PW91-dUFF
- mPW
- PBE
- PBE-D
- PBE-D3
- PBE-D3(BJ)
- PBE-D4
- PBE-dDsC
- PBE-MBD@rsSC
- PBE-dUFF
- RPBE
- RPBE-D3
- RPBE-D3(BJ)
- RPBE-D4
- revPBE
- revPBE-D3
- revPBE-D3(BJ)
- revPBE-D4
- revPBE-dDsC
- mPBE
- PBEsol
- PBEsol-D
- PBEsol-D3
- PBEsol-D3(BJ)
- HTBS
- BLYP
- BLYP-D
- BLYP-D3
- BLYP-D3(BJ)
- BLYP-D4
- BLYP-dDsC
- OLYP
- OLYP-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.806 PAR3=1.764'
- OLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.5299 PAR3=2.6205 PAR4=2.8065'
- OLYP-D4
- OPBE
- OPBE-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.837 PAR3=2.055'
- OPBE-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.5512 PAR3=3.3816 PAR4=2.9444'
- OPBE-D4
- BEE
- XLYP
- GGA:SSB-D !includesdisp
- S12g
- S12g-D3
- LB94
- KT1
- KT2
- B97-D !includesdisp
- B97-D-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.892 PAR3=0.909'
MetaGGA
- M06L
- M06L-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.581 PAR3=0.000'
- M06L-D4, 'GRIMME4 s6=1.0000 s8=0.59493760 a1=0.71422359 a2=6.35314182'
- MN15-L !libxc
- TPSS
- TPSS-D3(BJ)
- TPSS-D4
- revTPSS
- MetaGGA:SSB-D !includesdisp
- MVS
- MS0
- MS1
- MS2
- SCAN
- SCAN-D3(BJ)
- TASKxc
- TASKCC
- revSCAN !libxc
- rSCAN !libxc
- r2SCAN !libxc
- r2SCAN-D4 !libxc
- r2SCAN-3c
HartreeFock
- HartreeFock
- HartreeFock-D4
Hybrid
- B3LYP
- B3LYP-D
- B3LYP-D3
- B3LYP-D3(BJ)
- B3LYP-D4
- B3LYP*
- B1LYP
- KMLYP
- O3LYP
- X3LYP
- BHandH
- BHandHLYP
- B1PW91
- mPW1PW
- mPW1K
- PBE0
- PBE0-D4
- OPBE0
- S12H
- BMK !libxc
- BMK-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168' !libxc
- BMK-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197' !libxc
- B1B95 !libxc
- B1B95-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.613 PAR3=1.868' !libxc
- B97 !libxc
- B97-1 !libxc
- B97-2 !libxc
- B97-3 !libxc
MetaHybrid
- M06
- M06-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.325 PAR3=0.000'
- M06-D4, 'GRIMME4 s6=1.0000 s8=0.16366729 a1=0.53456413 a2=6.06192174'
- M06-2X
- M06-2X-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.619 PAR3=0.000'
- M06-HF
- M06-HF-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.446 PAR3=0.000'
- TPSSH
- TPSSH-D4
- revSCAN0 !libxc
DoubleHybrid
- rev-DOD-BLYP
- rev-DOD-BLYP-D4 !includesdisp
- rev-DOD-PBE
- rev-DOD-PBE-D4 !includesdisp
- rev-DOD-PBEP86
- rev-DOD-PBEP86-D4 !includesdisp
- SOS1-PBE-QIDH
- DOD-SCAN
- rev-DOD-SCAN-D4 !includesdisp
- B2PLYP
- B2PIPLYP
- ROB2PLYP
- B2TPLYP
- B2GPPLYP
- B2KPLYP
- B2NCPLYP
- mPW2PLYP
- mPW2KPLYP
- mPW2NCPLYP
- DH-BLYP
- PBE0-DH
- PBE-QIDH
- LS1-DH
- PBE0-2
- LS1-TPSS
- DS1-TPSS
- B2PLYP-D3
- B2GPPLYP-D3
- B2NCPLYP-D3
- mPW2NCPLYP-D3
- PBE0-DH-D3
- PBE-QIDH-D3
- LS1-DH-D3
- PBE0-2-D3
- LS1-TPSS-D3
- B2PLYP-D3(BJ)
- B2GPPLYP-D3(BJ)
- B2NCPLYP-D3(BJ)
- mPW2NCPLYP-D3(BJ)
- PBE0-DH-D3(BJ)
- PBE-QIDH-D3(BJ)
- LS1-DH-D3(BJ)
- PBE0-2-D3(BJ)
- LS1-TPSS-D3(BJ)
- B2PLYP-D4
- B2GPPLYP-D4
- DSD-BLYP
- rev-DSD-BLYP
- rev-DSD-BLYP-D4 !includesdisp
- DSD-PBEP86
- rev-DSD-PBEP86
- rev-DSD-PBEP86-D4 !includesdisp
- DSD-PBE
- rev-DSD-PBE
- rev-DSD-PBE-D4 !includesdisp
- rev-DSD-SCAN-D4 !includesdisp
- SD-SCAN69
RangeSeparated
- LCY-BLYP
- LCY-BP86
- LCY-PBE
- CAM-B3LYP !libxc
- CAM-B3LYP-D4 !libxc
- CAMY-B3LYP !libxc
- HJS-PBE !libxc
- HJS-PBESOL !libxc
- HJS-B97X !libxc
- HSE03 !libxc
- HSE06 !libxc
- LRC_WPBE !libxc
- LRC_WPBEH !libxc
- LCY-BLYP !libxc
- LCY-PBE !libxc
- M06-SX !libxc
- M11 !libxc
- MN12-SX !libxc
- N12-SX !libxc
- TUNED-CAM-B3LYP !libxc
- WB97 !libxc
- WB97X !libxc
- WB97-D4, GRIMME4 s6=1.0000 s8=6.55792598 a1=0.76666802 a2=8.36027334 !libxc
- WB97X-D4, GRIMME4 s6=1.0000 s8=-0.07519516 a1=0.45094893 a2=6.78425255 !libxc
MP2
- MP2
- SOS-MP2
- SCS-MP2
Model
- SAOP
- LB94