Libxc 4.3.2
This is a list of the functionals available in Libxc 4.3.2
LDA functionals
LDA exchange
- LDA_X: Slater exchange
- P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi:
10.1017/S0305004100016108) - F. Bloch, Z. Phys. 57, 545 (1929) (doi:
10.1007/BF01340281) - LDA_X_1D: Exchange in 1D
- N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, Phys. Rev. A 83, 032503 (2011) (doi:
10.1103/PhysRevA.83.032503) - LDA_X_2D: Slater exchange
- P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi:
10.1017/S0305004100016108) - F. Bloch, Z. Phys. 57, 545 (1929) (doi:
10.1007/BF01340281) - LDA_X_ERF: Attenuated exchange LDA (erf)
- J. Toulouse, A. Savin, and H.-J. Flad, Int. J. Quantum Chem. 100, 1047 (2004) (doi:
10.1002/qua.20259) - Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004) (doi:
10.1063/1.1688752) - LDA_X_RAE: Rae self-energy corrected exchange
- A. Rae, Chem. Phys. Lett. 18, 574 (1973) (doi:
10.1016/0009-2614(73)80469-5) - LDA_X_REL: Slater exchange with relativistic corrections
- A. K. Rajagopal, J. Phys. C: Solid State Phys. 11, L943 (1978) (doi:
10.1088/0022-3719/11/24/002) - A. H. MacDonald and S. H. Vosko, J. Phys. C: Solid State Phys. 12, 2977 (1979) (doi:
10.1088/0022-3719/12/15/007) - E. Engel, S. Keller, A. F. Bonetti, H. Müller, and R. M. Dreizler, Phys. Rev. A 52, 2750 (1995) (doi:
10.1103/PhysRevA.52.2750)
LDA correlation
- LDA_C_1D_CSC: Casula, Sorella & Senatore
- M. Casula, S. Sorella, and G. Senatore, Phys. Rev. B 74, 245427 (2006) (doi:
10.1103/PhysRevB.74.245427) - LDA_C_1D_LOOS: P-F Loos correlation LDA
- P.-F. Loos, J. Chem. Phys. 138, 064108 (2013) (doi:
10.1063/1.4790613) - LDA_C_2D_AMGB: AMGB (for 2D systems)
- C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. Lett. 88, 256601 (2002) (doi:
10.1103/PhysRevLett.88.256601) - LDA_C_2D_PRM: PRM (for 2D systems)
- S. Pittalis, E. Räsänen, and M. A. L. Marques, Phys. Rev. B 78, 195322 (2008) (doi:
10.1103/PhysRevB.78.195322) - LDA_C_BR78: Brual & Rothstein 78
- G. B. Jr. and S. M. Rothstein, J. Chem. Phys. 69, 1177 (1978) (doi:
10.1063/1.436705) - LDA_C_CHACHIYO: Chachiyo simple 2 parameter correlation
- T. Chachiyo, J. Chem. Phys. 145, 021101 (2016) (doi:
10.1063/1.4958669) - LDA_C_GK72: Gordon and Kim 1972
- R. G. Gordon and Y. S. Kim, J. Chem. Phys. 56, 3122 (1972), https://doi.org/10.1063/1.1677649 (doi:
10.1063/1.1677649) - LDA_C_GL: Gunnarson & Lundqvist
- O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976) (doi:
10.1103/PhysRevB.13.4274) - LDA_C_GOMBAS: Gombas
- P. Gombas, Pseudopotentiale (Springer-Verlag, Wien, New York, 1967)
- LDA_C_HL: Hedin & Lundqvist
- L. Hedin and B. I. Lundqvist, J. Phys. C: Solid State Phys. 4, 2064 (1971) (doi:
10.1088/0022-3719/4/14/022) - LDA_C_KARASIEV: Karasiev reparameterization of Chachiyo
- V. V. Karasiev, J. Chem. Phys. 145, 157101 (2016), https://doi.org/10.1063/1.4964758 (doi:
10.1063/1.4964758) - LDA_C_LP96: Liu-Parr correlation
- S. Liu and R. G. Parr, Phys. Rev. A 53, 2211 (1996) (doi:
10.1103/PhysRevA.53.2211) - S. Liu and R. Parr, Journal of Molecular Structure: {THEOCHEM\ 501–502, 29 (2000)} (doi:
10.1016/S0166-1280(99)00410-8) - LDA_C_MCWEENY: McWeeny 76
- R. McWeeny, in The New World of Quantum Chemistry, edited by \bibinfo {editor {B. Pullman} and R. Parr} (Reidel, Boston, 1976) pp. 3–31
- G. B. Jr. and S. M. Rothstein, J. Chem. Phys. 69, 1177 (1978) (doi:
10.1063/1.436705) - LDA_C_ML1: Modified LSD (version 1) of Proynov and Salahub
- E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994) (doi:
10.1103/PhysRevB.49.7874) - LDA_C_ML2: Modified LSD (version 2) of Proynov and Salahub
- E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994) (doi:
10.1103/PhysRevB.49.7874) - LDA_C_OB_PW: Ortiz & Ballone (PW parametrization)
- G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994) (doi:
10.1103/PhysRevB.50.1391) - G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997) (doi:
10.1103/PhysRevB.56.9970) - J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc) (doi:
10.1103/PhysRevB.45.13244) - LDA_C_OB_PZ: Ortiz & Ballone (PZ parametrization)
- G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994) (doi:
10.1103/PhysRevB.50.1391) - G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997) (doi:
10.1103/PhysRevB.56.9970) - LDA_C_OW: Optimized Wigner
- P. A. Stewart and P. M. W. Gill, J. Chem. Soc.{, Faraday Trans. 91, 4337 (1995)} (doi:
10.1039/FT9959104337) - LDA_C_OW_LYP: Wigner with corresponding LYP parameters
- P. A. Stewart and P. M. W. Gill, J. Chem. Soc.{, Faraday Trans. 91, 4337 (1995)} (doi:
10.1039/FT9959104337) - LDA_C_PK09: Proynov and Kong 2009
- E. Proynov and J. Kong, Phys. Rev. A 79, 014103 (2009) (doi:
10.1103/PhysRevA.79.014103) - E. Proynov and J. Kong, Phys. Rev. A 95, 059904 (2017) (doi:
10.1103/PhysRevA.95.059904) - LDA_C_PW: Perdew & Wang
- J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) (doi:
10.1103/PhysRevB.45.13244) - LDA_C_PW_MOD: Perdew & Wang (modified)
- J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc) (doi:
10.1103/PhysRevB.45.13244) - LDA_C_PW_RPA: Perdew & Wang (fit to the RPA energy)
- J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) (doi:
10.1103/PhysRevB.45.13244) - LDA_C_PZ: Perdew & Zunger
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (doi:
10.1103/PhysRevB.23.5048) - LDA_C_PZ_MOD: Perdew & Zunger (Modified)
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs parts (doi:
10.1103/PhysRevB.23.5048) - LDA_C_RC04: Ragot-Cortona
- S. Ragot and P. Cortona, J. Chem. Phys. 121, 7671 (2004) (doi:
10.1063/1.1792153) - LDA_C_RPA: Random Phase Approximation (RPA)
- M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957) (doi:
10.1103/PhysRev.106.364) - LDA_C_VBH: von Barth & Hedin
- U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972) (doi:
10.1088/0022-3719/5/13/012) - LDA_C_VWN: Vosko, Wilk & Nusair (VWN5)
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159) - LDA_C_VWN_1: Vosko, Wilk & Nusair (VWN1)
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159) - LDA_C_VWN_2: Vosko, Wilk & Nusair (VWN2)
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159) - LDA_C_VWN_3: Vosko, Wilk & Nusair (VWN3)
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159) - LDA_C_VWN_4: Vosko, Wilk & Nusair (VWN4)
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159) - LDA_C_VWN_RPA: Vosko, Wilk & Nusair (VWN5_RPA)
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159) - LDA_C_WIGNER: Wigner
- E. Wigner, Trans. Faraday Soc. 34, 678 (1938) (doi:
10.1039/TF9383400678) - P. A. Stewart and P. M. W. Gill, J. Chem. Soc.{, Faraday Trans. 91, 4337 (1995)} (doi:
10.1039/FT9959104337) - LDA_C_XALPHA: Slater’s Xalpha
- J. C. Slater, Phys. Rev. 81, 385 (1951) (doi:
10.1103/PhysRev.81.385)
LDA exchange-correlation
- LDA_XC_1D_EHWLRG_1: LDA constructed from slab-like systems of 1 electron
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby, Phys. Rev. B 94, 205134 (2016) (doi:
10.1103/PhysRevB.94.205134) - LDA_XC_1D_EHWLRG_2: LDA constructed from slab-like systems of 2 electrons
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby, Phys. Rev. B 94, 205134 (2016) (doi:
10.1103/PhysRevB.94.205134) - LDA_XC_1D_EHWLRG_3: LDA constructed from slab-like systems of 3 electrons
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby, Phys. Rev. B 94, 205134 (2016) (doi:
10.1103/PhysRevB.94.205134) - LDA_XC_GDSMFB: Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
- S. {Groth, T. {Dornheim}, T. {Sjostrom}, F. D. {Malone}, W. M. C. {Foulkes}, and M. {Bonitz}, }ArXiv e-prints (2017), arXiv:1703.08074 [physics.plasm-ph]
- LDA_XC_KSDT: Karasiev, Sjostrom, Dufty & Trickey
- V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey, Phys. Rev. Lett. 112, 076403 (2014) (doi:
10.1103/PhysRevLett.112.076403) - LDA_XC_LP_A: Lee-Parr reparametrization A
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (1990) (doi:
10.1103/PhysRevA.42.193) - LDA_XC_LP_B: Lee-Parr reparametrization B
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (1990) (doi:
10.1103/PhysRevA.42.193) - LDA_XC_TETER93: Teter 93
- S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996) (doi:
10.1103/PhysRevB.54.1703) - LDA_XC_ZLP: Zhao, Levy & Parr, Eq. (20)
- Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993) (doi:
10.1103/PhysRevA.47.918)
LDA kinetic
- LDA_K_LP: Lee and Parr Gaussian ansatz for the kinetic energy
- C. Lee and R. G. Parr, Phys. Rev. A 35, 2377 (1987) (doi:
10.1103/PhysRevA.35.2377) - LDA_K_LP96: Liu-Parr kinetic
- S. Liu and R. G. Parr, Phys. Rev. A 53, 2211 (1996) (doi:
10.1103/PhysRevA.53.2211) - S. Liu and R. Parr, Journal of Molecular Structure: {THEOCHEM\ 501–502, 29 (2000)} (doi:
10.1016/S0166-1280(99)00410-8) - LDA_K_TF: Thomas-Fermi kinetic energy
- L. H. Thomas, Math. Proc. Cambridge Philos. Soc. 23, 542 (1927) (doi:
10.1017/S0305004100011683) - E. Fermi, Rend. Accad. Naz. Lincei 6, 602 (1927)
- LDA_K_ZLP: Wigner including kinetic energy contribution
- P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L) - Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993) (doi:
10.1103/PhysRevA.47.918)
GGA functionals
GGA exchange
- GGA_X_2D_B86: Becke 86 in 2D
- J. G. Vilhena and M. A. L. Marques, unpublished (2014)
- GGA_X_2D_B86_MGC: Becke 86 with modified gradient correction for 2D
- S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques, Phys. Rev. A 79, 012503 (2009) (doi:
10.1103/PhysRevA.79.012503) - GGA_X_2D_B88: Becke 88 in 2D
- J. G. Vilhena and M. A. L. Marques, unpublished (2014)
- GGA_X_2D_PBE: Perdew, Burke & Ernzerhof in 2D
- J. G. Vilhena and M. A. L. Marques, unpublished (2014)
- GGA_X_AIRY: Constantin et al based on the Airy gas
- L. A. Constantin, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. B 80, 035125 (2009) (doi:
10.1103/PhysRevB.80.035125) - GGA_X_AK13: Armiento & Kuemmel 2013
- R. Armiento and S. Kümmel, Phys. Rev. Lett. 111, 036402 (2013) (doi:
10.1103/PhysRevLett.111.036402) - GGA_X_AM05: Armiento & Mattsson 05
- R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005) (doi:
10.1103/PhysRevB.72.085108) - A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008) (doi:
10.1063/1.2835596) - GGA_X_APBE: mu fixed from the semiclassical neutral atom
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406) - GGA_X_B86: Becke 86
- A. D. Becke, J. Chem. Phys. 84, 4524 (1986) (doi:
10.1063/1.450025) - GGA_X_B86_MGC: Becke 86 with modified gradient correction
- A. D. Becke, J. Chem. Phys. 84, 4524 (1986) (doi:
10.1063/1.450025) - A. D. Becke, J. Chem. Phys. 85, 7184 (1986) (doi:
10.1063/1.451353) - GGA_X_B86_R: Revised Becke 86 with modified gradient correction
- I. Hamada, Phys. Rev. B 89, 121103 (2014) (doi:
10.1103/PhysRevB.89.121103) - A. D. Becke, J. Chem. Phys. 84, 4524 (1986) (doi:
10.1063/1.450025) - A. D. Becke, J. Chem. Phys. 85, 7184 (1986) (doi:
10.1063/1.451353) - GGA_X_B88: Becke 88
- A. D. Becke, Phys. Rev. A 38, 3098 (1988) (doi:
10.1103/PhysRevA.38.3098) - GGA_X_B88M: Becke 88 reoptimized to be used with tau1
- E. Proynov, H. Chermette, and D. R. Salahub, J. Chem. Phys. 113, 10013 (2000) (doi:
10.1063/1.1321309) - GGA_X_BAYESIAN: Bayesian best fit for the enhancement factor
- J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen, Phys. Rev. Lett. 95, 216401 (2005) (doi:
10.1103/PhysRevLett.95.216401) - GGA_X_BCGP: Burke, Cancio, Gould, and Pittalis
- K. Burke, A. Cancio, T. Gould, and S. Pittalis, ArXiv e-prints (2014), arXiv:1409.4834 [cond-mat.mtrl-sci]
- GGA_X_BEEFVDW: BEEF-vdW exchange
- J. Wellendorff, K. T. Lundgaard, A. M\o{gelh\o{j}, V. Petzold, D. D. Landis, J. K. N\o{rskov}, T. Bligaard, and K. W. Jacobsen, }Phys. Rev. B 85, 235149 (2012) (doi:
10.1103/PhysRevB.85.235149) - GGA_X_BPCCAC: BPCCAC (GRAC for the energy)
- E. Br'emond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona, Theor. Chem. Acc. 131, 1184 (2012) (doi:
10.1007/s00214-012-1184-0) - GGA_X_C09X: C09x to be used with the VdW of Rutgers-Chalmers
- V. R. Cooper, Phys. Rev. B 81, 161104 (2010) (doi:
10.1103/PhysRevB.81.161104) - GGA_X_CAP: Correct Asymptotic Potential
- J. Carmona-Esp'indola, J. L. G'azquez, A. Vela, and S. B. Trickey, J. Chem. Phys. 142, 054105 (2015), 10.1063/1.4906606 (doi:
10.1063/1.4906606) - GGA_X_CHACHIYO: Chachiyo exchange
- T. {Chachiyo and H. {Chachiyo}, }ArXiv e-prints (2017), arXiv:1706.01343 [cond-mat.mtrl-sci]
- GGA_X_DK87_R1: dePristo & Kress 87 version R1
- A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987) (doi:
10.1063/1.452230) - GGA_X_DK87_R2: dePristo & Kress 87 version R2
- A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987) (doi:
10.1063/1.452230) - GGA_X_EB88: Non-empirical (excogitated) B88 functional of Becke and Elliott
- P. Elliott and K. Burke, Can. J. Chem. 87, 1485 (2009) (doi:
10.1139/V09-095) - GGA_X_EV93: Engel and Vosko
- E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993) (doi:
10.1103/PhysRevB.47.13164) - GGA_X_FT97_A: Filatov & Thiel 97 (version A)
- M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997) (doi:
10.1080/002689797170950) - GGA_X_FT97_B: Filatov & Thiel 97 (version B)
- M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997) (doi:
10.1080/002689797170950) - GGA_X_G96: Gill 96
- P. M. W. Gill, Mol. Phys. 89, 433 (1996) (doi:
10.1080/002689796173813) - GGA_X_GAM: Minnesota GAM exhange functional
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015) (doi:
10.1039/C5CP01425E) - GGA_X_GG99: Gilbert and Gill 1999
- A. T. Gilbert and P. M. Gill, Chem. Phys. Lett. 312, 511 (1999) (doi:
10.1016/S0009-2614(99)00836-2) - GGA_X_HCTH_A: HCTH-A
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267) - GGA_X_HERMAN: Herman Xalphabeta GGA
- F. Herman, J. P. V. Dyke, and I. B. Ortenburger, Phys. Rev. Lett. 22, 807 (1969) (doi:
10.1103/PhysRevLett.22.807) - F. Herman, I. B. Ortenburger, and J. P. V. Dyke, Int. J. Quantum Chem. 4, 827 (1969) (doi:
10.1002/qua.560040746) - GGA_X_HJS_B88: HJS screened exchange B88 version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - GGA_X_HJS_B88_V2: HJS screened exchange B88 corrected version
- E. Weintraub, T. M. Henderson, and G. E. Scuseria, J. Chem. Theory Comput. 5, 754 (2009) (doi:
10.1021/ct800530u) - GGA_X_HJS_B97X: HJS screened exchange B97x version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - GGA_X_HJS_PBE: HJS screened exchange PBE version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - GGA_X_HJS_PBE_SOL: HJS screened exchange PBE_SOL version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - GGA_X_HTBS: Haas, Tran, Blaha, and Schwarz
- P. Haas, F. Tran, P. Blaha, and K. Schwarz, Phys. Rev. B 83, 205117 (2011) (doi:
10.1103/PhysRevB.83.205117) - GGA_X_ITYH: Short-range recipe for exchange GGA functionals
- H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001) (doi:
10.1063/1.1383587) - GGA_X_KGG99: Gilbert and Gill 1999 (mixed)
- A. T. Gilbert and P. M. Gill, Chem. Phys. Lett. 312, 511 (1999) (doi:
10.1016/S0009-2614(99)00836-2) - GGA_X_KT1: Exchange part of Keal and Tozer version 1
- T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003) (doi:
10.1063/1.1590634) - GGA_X_LAG: Local Airy Gas
- L. Vitos, B. Johansson, J. Koll'ar, and H. L. Skriver, Phys. Rev. B 62, 10046 (2000) (doi:
10.1103/PhysRevB.62.10046) - GGA_X_LAMBDA_CH_N: lambda_CH(N) version of PBE
- M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009) (doi:
10.1021/ct8005634) - GGA_X_LAMBDA_LO_N: lambda_LO(N) version of PBE
- M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009) (doi:
10.1021/ct8005634) - GGA_X_LAMBDA_OC2_N: lambda_OC2(N) version of PBE
- M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009) (doi:
10.1021/ct8005634) - GGA_X_LB: van Leeuwen & Baerends
- R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994) (doi:
10.1103/PhysRevA.49.2421) - GGA_X_LBM: van Leeuwen & Baerends modified
- P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000) (doi:
10.1063/1.480688) - GGA_X_LG93: Lacks & Gordon 93
- D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993) (doi:
10.1103/PhysRevA.47.4681) - GGA_X_LV_RPW86: Berland and Hyldgaard
- K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014) (doi:
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10.1021/jp903672e) - GGA_X_MPBE: Adamo & Barone modification to PBE
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10.1063/1.1458927) - GGA_X_MPW91: mPW91 of Adamo & Barone
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10.1063/1.475428) - GGA_X_N12: Minnesota N12 exchange functional
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10.1021/ct3002656) - GGA_X_OL2: Exchange form based on Ou-Yang and Levy v.2
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10.1088/0953-8984/22/2/022201) - GGA_X_OPTX: Handy & Cohen OPTX 01
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10.1080/00268970010018431) - GGA_X_PBE: Perdew, Burke & Ernzerhof
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10.1103/PhysRevLett.78.1396) - GGA_X_PBE_JSJR: Reparametrized PBE by Pedroza, Silva & Capelle
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10.1103/PhysRevB.79.201106) - GGA_X_PBE_MOL: Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
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10.1103/PhysRevLett.80.890) - GGA_X_PBE_SOL: Perdew, Burke & Ernzerhof SOL
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10.1016/j.cplett.2008.06.032) - GGA_X_PBEA: Madsen 07
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10.1080/00268976.2015.1132788) - GGA_X_PW86: Perdew & Wang 86
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10.1103/PhysRevB.33.8800) - GGA_X_PW91: Perdew & Wang 91
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10.1103/PhysRevB.48.4978.2) - GGA_X_Q2D: Chiodo et al
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10.1063/1.3213193) - GGA_X_SSB_D: Swart, Sola and Bickelhaupt dispersion
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10.3233/JCM-2009-0230) - GGA_X_VMT84_GE: VMT{8,4} with constraint satisfaction with mu = mu_GE
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10.1063/1.3701132) - GGA_X_VMT84_PBE: VMT{8,4} with constraint satisfaction with mu = mu_PBE
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10.1063/1.3701132) - GGA_X_VMT_GE: Vela, Medel, and Trickey with mu = mu_GE
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10.1063/1.3152713) - GGA_X_VMT_PBE: Vela, Medel, and Trickey with mu = mu_PBE
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10.1063/1.3152713) - GGA_X_WC: Wu & Cohen
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10.1103/PhysRevB.73.235116) - GGA_X_WPBEH: short-range part of the PBE (default w=0 gives PBEh)
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10.1063/1.1564060) - J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006) (doi:
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10.1063/1.476928) - J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004) (doi:
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10.1063/1.3185673) - GGA_X_XPBE: Extended PBE by Xu & Goddard III
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GGA correlation
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10.1063/1.1774975) - GGA_C_CS1: A dynamical correlation functional
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10.1021/ct500073b) - GGA_C_GAPLOC: Gaploc
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10.1021/ct500073b) - GGA_C_HCTH_A: HCTH-A
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10.1063/1.1476309) - GGA_C_LM: Langreth & Mehl
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10.1063/1.479954) - GGA_C_OP_PBE: one-parameter progressive functional (PBE version)
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10.1063/1.479954) - GGA_C_OP_PW91: one-parameter progressive functional (PW91 version)
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10.1063/1.479012) - T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 111, 5656 (1999) (doi:
10.1063/1.479954) - GGA_C_OP_XALPHA: one-parameter progressive functional (Xalpha version)
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10.1063/1.479012) - T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 111, 5656 (1999) (doi:
10.1063/1.479954) - GGA_C_OPTC: Optimized correlation functional of Cohen and Handy
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10.1063/1.3691197) - GGA_C_PBE_SOL: Perdew, Burke & Ernzerhof SOL
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10.1103/PhysRevB.86.035130) - GGA_C_PW91: Perdew & Wang 91
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10.1103/PhysRevLett.108.126402) - GGA_C_REGTPSS: regularized TPSS correlation
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10.1063/1.3663871) - GGA_C_SPBE: PBE correlation to be used with the SSB exchange
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10.1063/1.3243845) - GGA_C_W94: Wilson 94 (Eq. 25)
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10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X) - GGA_C_WI0: Wilson & Ivanov initial version
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GGA exchange-correlation
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10.1103/PhysRevB.85.235149) - GGA_XC_EDF1: EDF1
- R. D. Adamson, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 284, 6 (1998) (doi:
10.1016/S0009-2614(97)01282-7) - GGA_XC_HCTH_120: HCTH/120
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000) (doi:
10.1063/1.480732) - GGA_XC_HCTH_147: HCTH/147
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000) (doi:
10.1063/1.480732) - GGA_XC_HCTH_407: HCTH/407
- A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001) (doi:
10.1063/1.1347371) - GGA_XC_HCTH_407P: HCTH/407+
- A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx, J. Chem. Phys. 119, 5965 (2003) (doi:
10.1063/1.1599338) - GGA_XC_HCTH_93: HCTH/93
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267) - GGA_XC_HCTH_P14: HCTH p=1/4
- G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001) (doi:
10.1063/1.1342776) - GGA_XC_HCTH_P76: HCTH p=7/6
- G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001) (doi:
10.1063/1.1342776) - GGA_XC_HLE16: high local exchange 2016
- P. Verma and D. G. Truhlar, J. Phys. Chem. Lett. 8, 380 (2017), pMID: 28033712 (doi:
10.1021/acs.jpclett.6b02757) - GGA_XC_KT1: Keal and Tozer, version 1
- T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003) (doi:
10.1063/1.1590634) - GGA_XC_KT2: Keal and Tozer, version 2
- T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003) (doi:
10.1063/1.1590634) - GGA_XC_MOHLYP: Functional for organometallic chemistry
- N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005) (doi:
10.1021/jp0539223) - GGA_XC_MOHLYP2: Functional for barrier heights
- J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009) (doi:
10.1021/ct800568m) - GGA_XC_MPWLYP1W: mPWLYP1w
- E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c) - GGA_XC_OBLYP_D: oBLYP-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g) - GGA_XC_OPBE_D: oPBE-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g) - GGA_XC_OPWLYP_D: oPWLYP-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g) - GGA_XC_PBE1W: PBE1W
- E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c) - GGA_XC_PBELYP1W: PBELYP1W
- E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c) - GGA_XC_TH1: Tozer and Handy v. 1
- D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998) (doi:
10.1063/1.475638) - GGA_XC_TH2: Tozer and Handy v. 2
- D. J. Tozer and N. C. Handy, J. Phys. Chem. A 102, 3162 (1998) (doi:
10.1021/jp980259s) - GGA_XC_TH3: Tozer and Handy v. 3
- N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) (doi:
10.1080/002689798167863) - GGA_XC_TH4: Tozer and Handy v. 4
- N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) (doi:
10.1080/002689798167863) - GGA_XC_TH_FC: Tozer and Handy v. FC
- D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1) - GGA_XC_TH_FCFO: Tozer and Handy v. FCFO
- D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1) - GGA_XC_TH_FCO: Tozer and Handy v. FCO
- D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1) - GGA_XC_TH_FL: Tozer and Handy v. FL
- D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1) - GGA_XC_VV10: Vydrov and Van Voorhis
- O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) (doi:
10.1063/1.3521275) - GGA_XC_XLYP: XLYP
- X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi:
10.1073/pnas.0308730100)
GGA kinetic
- GGA_K_ABSP1: gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978) - GGA_K_ABSP2: gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978) - GGA_K_ABSP3: gamma-TFvW form by Acharya et al [g = 1 - 1.513/N^0.35]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978) - GGA_K_ABSP4: gamma-TFvW form by Acharya et al [g = l = 1/(1 + 1.332/N^(1/3))]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978) - GGA_K_APBE: mu fixed from the semiclassical neutral atom
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406) - GGA_K_APBEINT: interpolated version of APBE
- S. Laricchia, E. Fabiano, L. A. Constantin, and F. Della Sala, J. Chem. Theory Comput. 7, 2439 (2011) (doi:
10.1021/ct200382w) - GGA_K_BALTIN: TF-lambda-vW form by Baltin (l = 5/9)
- R. Baltin, Z. Naturforsch. A 27, 1176 (1972)
- GGA_K_DK: DePristo and Kress
- A. E. DePristo and J. D. Kress, Phys. Rev. A 35, 438 (1987) (doi:
10.1103/PhysRevA.35.438) - GGA_K_ERNZERHOF: Ernzerhof
- M. Ernzerhof, J. Mol. Struct.: THEOCHEM 501–502, 59 (2000) (doi:
10.1016/S0166-1280(99)00414-5) - GGA_K_EXP4: Intermediate form between PBE3 and PBE4
- V. V. Karasiev, S. B. Trickey, and F. E. Harris, Journal of Computer-Aided Materials Design 13, 111 (2006) (doi:
10.1007/s10820-006-9019-8) - GGA_K_FR_B88: Fuentealba & Reyes (B88 version)
- P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L) - GGA_K_FR_PW86: Fuentealba & Reyes (PW86 version)
- P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L) - GGA_K_GE2: Second-order gradient expansion of the kinetic energy density
- A. S. Kompaneets and E. S. Pavlovskii, Zh. Eksp. Teor. Fiz. 31, 427 (1956), [J. Exp. Theor. Phys. 4, 328 (1957)]
- D. A. Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957), [J. Exp. Theor. Phys. 5, 64 (1957)]
- GGA_K_GOLDEN: TF-lambda-vW form by Golden (l = 13/45)
- S. Golden, Phys. Rev. 105, 604 (1957) (doi:
10.1103/PhysRev.105.604) - GGA_K_GP85: gamma-TFvW form by Ghosh and Parr
- S. K. Ghosh and R. G. Parr, J. Chem. Phys. 82, 3307 (1985) (doi:
10.1063/1.448229) - GGA_K_GR: gamma-TFvW form by Gazquez and Robles
- J. L. G'azquez and J. Robles, J. Chem. Phys. 76, 1467 (1982) (doi:
10.1063/1.443107) - GGA_K_LC94: Lembarki & Chermette
- A. Lembarki and H. Chermette, Phys. Rev. A 50, 5328 (1994) (doi:
10.1103/PhysRevA.50.5328) - GGA_K_LIEB: TF-lambda-vW form by Lieb (l = 0.185909191)
- E. H. Lieb, Rev. Mod. Phys. 53, 603 (1981) (doi:
10.1103/RevModPhys.53.603) - GGA_K_LLP: Lee, Lee & Parr
- H. Lee, C. Lee, and R. G. Parr, Phys. Rev. A 44, 768 (1991) (doi:
10.1103/PhysRevA.44.768) - GGA_K_LUDENA: gamma-TFvW form by Ludena
- E. V. Ludeña, in Cond. Matt. Theor., Vol. 1, edited by F. B. Malik (Plenum, New York, 1986) p. 183
- GGA_K_MEYER: Meyer, Wang, and Young
- A. Meyer, G. C. Wang, and W. H. Young, Z. Naturforsch. A 31, 898 (1976) (doi:
10.1515/zna-1976-0804) - GGA_K_OL1: Ou-Yang and Levy v.1
- H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991) (doi:
10.1002/qua.560400309) - GGA_K_OL2: Ou-Yang and Levy v.2
- H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991) (doi:
10.1002/qua.560400309) - GGA_K_PBE3: Three parameter PBE-like expansion
- V. V. Karasiev, S. B. Trickey, and F. E. Harris, Journal of Computer-Aided Materials Design 13, 111 (2006) (doi:
10.1007/s10820-006-9019-8) - GGA_K_PBE4: Four parameter PBE-like expansion
- V. V. Karasiev, S. B. Trickey, and F. E. Harris, Journal of Computer-Aided Materials Design 13, 111 (2006) (doi:
10.1007/s10820-006-9019-8) - GGA_K_PEARSON: Pearson 1992
- D. J. Lacks and R. G. Gordon, J. Chem. Phys. 100, 4446 (1994) (doi:
10.1063/1.466274) - E. W. Pearson and R. G. Gordon, J. Chem. Phys. 82, 881 (1985) (doi:
10.1063/1.448516) - E. W. Pearson, Theory and application of the electron gas model, Ph.D. thesis, Harvard University (1983)
- GGA_K_PERDEW: Perdew
- J. P. Perdew, Phys. Lett. A 165, 79 (1992) (doi:
10.1016/0375-9601(92)91058-Y) - GGA_K_REVAPBE: revised APBE
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406) - GGA_K_REVAPBEINT: interpolated version of revAPBE
- S. Laricchia, E. Fabiano, L. A. Constantin, and F. Della Sala, J. Chem. Theory Comput. 7, 2439 (2011) (doi:
10.1021/ct200382w) - GGA_K_TFVW: Thomas-Fermi plus von Weiszaecker correction
- C. F. von Weizsäcker, Z. Phys. 96, 431 (1935) (doi:
10.1007/BF01337700) - GGA_K_THAKKAR: Thakkar 1992
- A. J. Thakkar, Phys. Rev. A 46, 6920 (1992) (doi:
10.1103/PhysRevA.46.6920) - GGA_K_TW1: Tran and Wesolowski set 1 (Table II)
- F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306) - GGA_K_TW2: Tran and Wesolowski set 2 (Table II)
- F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306) - GGA_K_TW3: Tran and Wesolowski set 3 (Table II)
- F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306) - GGA_K_TW4: Tran and Wesolowski set 4 (Table II)
- F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306) - GGA_K_VJKS: Vitos, Johansson, Kollar, and Skriver
- L. Vitos, B. Johansson, J. Koll'ar, and H. L. Skriver, Phys. Rev. A 61, 052511 (2000) (doi:
10.1103/PhysRevA.61.052511) - GGA_K_VSK: Vitos, Skriver, and Kollar
- L. Vitos, H. L. Skriver, and J. Koll'ar, Phys. Rev. B 57, 12611 (1998) (doi:
10.1103/PhysRevB.57.12611) - GGA_K_VW: von Weiszaecker correction to Thomas-Fermi
- C. F. von Weizsäcker, Z. Phys. 96, 431 (1935) (doi:
10.1007/BF01337700) - GGA_K_YT65: TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
- K. Yonei and Y. Tomishima, J. Phys. Soc. Jpn. 20, 1051 (1965) (doi:
10.1143/JPSJ.20.1051)
hybrid GGA functionals
hybrid GGA exchange
- HYB_GGA_X_N12_SX: Minnesota N12-SX exchange functional
- R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A) - HYB_GGA_X_SOGGA11_X: Hybrid based on SOGGA11 form
- R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011) (doi:
10.1063/1.3663871)
hybrid GGA exchange-correlation
- HYB_GGA_XC_B1LYP: B1LYP
- C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997) (doi:
10.1016/S0009-2614(97)00651-9) - HYB_GGA_XC_B1PW91: B1PW91
- C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997) (doi:
10.1016/S0009-2614(97)00651-9) - HYB_GGA_XC_B1WC: B1WC
- D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and P. Ghosez, Phys. Rev. B 77, 165107 (2008) (doi:
10.1103/PhysRevB.77.165107) - HYB_GGA_XC_B3LYP: B3LYP
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (doi:
10.1021/j100096a001) - HYB_GGA_XC_B3LYP5: B3LYP with VWN functional 5 instead of RPA
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (doi:
10.1021/j100096a001) - HYB_GGA_XC_B3LYPS: B3LYP*
- M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc. 107, 48 (2001) (doi:
10.1007/s00214-001-0300-3) - HYB_GGA_XC_B3P86: B3P86
- Defined through Gaussian implementation
- HYB_GGA_XC_B3PW91: The original (ACM, B3PW91) hybrid of Becke
- A. D. Becke, J. Chem. Phys. 98, 5648 (1993) (doi:
10.1063/1.464913) - HYB_GGA_XC_B5050LYP: B5050LYP
- Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003) (doi:
10.1063/1.1545679) - HYB_GGA_XC_B97: Becke 97
- A. D. Becke, J. Chem. Phys. 107, 8554 (1997) (doi:
10.1063/1.475007) - HYB_GGA_XC_B97_1: Becke 97-1
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267) - HYB_GGA_XC_B97_1P: version of B97 by Cohen and Handy
- A. J. Cohen and N. C. Handy, Chem. Phys. Lett. 316, 160 (2000) (doi:
10.1016/S0009-2614(99)01273-7) - HYB_GGA_XC_B97_2: Becke 97-2
- P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001) (doi:
10.1063/1.1412605) - HYB_GGA_XC_B97_3: Becke 97-3
- T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005) (doi:
10.1063/1.2061227) - HYB_GGA_XC_B97_K: Boese-Martin for Kinetics
- A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004) (doi:
10.1063/1.1774975) - HYB_GGA_XC_BHANDH: BHandH
- A. D. Becke, J. Chem. Phys. 98, 1372 (1993) (doi:
10.1063/1.464304) - Defined through Gaussian implementation
- HYB_GGA_XC_BHANDHLYP: BHandHLYP
- A. D. Becke, J. Chem. Phys. 98, 1372 (1993) (doi:
10.1063/1.464304) - Defined through Gaussian implementation
- HYB_GGA_XC_CAM_B3LYP: CAM version of B3LYP
- T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004) (doi:
10.1016/j.cplett.2004.06.011) - HYB_GGA_XC_CAM_QTP_01: CAM-B3LYP retuned using ionization potentials of water
- Y. Jin and R. J. Bartlett, J. Chem. Phys. 145, 034107 (2016), http://dx.doi.org/10.1063/1.4955497 (doi:
10.1063/1.4955497) - HYB_GGA_XC_CAMY_B3LYP: CAMY version of B3LYP
- M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012) (doi:
10.1021/ct300006h) - HYB_GGA_XC_CAMY_BLYP: CAMY version of BLYP
- Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103) - HYB_GGA_XC_CAP0: Correct Asymptotic Potential hybrid
- J. Carmona-Esp'indola, J. L. G'azquez, A. Vela, and S. B. Trickey, Theor. Chem. Acc. 135, 120 (2016) (doi:
10.1007/s00214-016-1864-2) - HYB_GGA_XC_EDF2: EDF2
- C. Y. Lin, M. W. George, and P. M. W. Gill, Australian Journal of Chemistry 57, 365 (2004) (doi:
10.1071/CH03263) - HYB_GGA_XC_HJS_B88: HJS hybrid screened exchange B88 version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - HYB_GGA_XC_HJS_B97X: HJS hybrid screened exchange B97x version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - HYB_GGA_XC_HJS_PBE: HJS hybrid screened exchange PBE version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - HYB_GGA_XC_HJS_PBE_SOL: HJS hybrid screened exchange PBE_SOL version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797) - HYB_GGA_XC_HPBEINT: hPBEint
- E. Fabiano, L. A. Constantin, and F. Della Sala, Int. J. Quantum Chem. 113, 673 (2013) (doi:
10.1002/qua.24042) - HYB_GGA_XC_HSE03: HSE03
- J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) (doi:
10.1063/1.1564060) - J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006) (doi:
10.1063/1.2204597) - HYB_GGA_XC_HSE06: HSE06
- J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) (doi:
10.1063/1.1564060) - J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006) (doi:
10.1063/1.2204597) - A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006) (doi:
10.1063/1.2404663) - HYB_GGA_XC_HSE12: HSE12
- J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky, J. Chem. Phys. 136, 204117 (2012) (doi:
10.1063/1.4722993) - HYB_GGA_XC_HSE12S: HSE12 (short-range version)
- J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky, J. Chem. Phys. 136, 204117 (2012) (doi:
10.1063/1.4722993) - HYB_GGA_XC_HSE_SOL: HSEsol
- L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011) (doi:
10.1063/1.3524336) - HYB_GGA_XC_KMLYP: Kang-Musgrave hybrid
- J. K. Kang and C. B. Musgrave, J. Chem. Phys. 115, 11040 (2001), http://dx.doi.org/10.1063/1.1415079 (doi:
10.1063/1.1415079) - HYB_GGA_XC_LC_VV10: Vydrov and Van Voorhis
- O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) (doi:
10.1063/1.3521275) - HYB_GGA_XC_LC_WPBE: Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
- O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006), 10.1063/1.2409292 (doi:
10.1063/1.2409292) - HYB_GGA_XC_LCY_BLYP: LCY version of BLYP
- Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103) - M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013) (doi:
10.1021/ct301112m) - HYB_GGA_XC_LCY_PBE: LCY version of PBE
- M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012) (doi:
10.1021/ct300006h) - M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013) (doi:
10.1021/ct301112m) - HYB_GGA_XC_LRC_WPBE: Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert
- M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (doi:
10.1063/1.3073302) - HYB_GGA_XC_LRC_WPBEH: Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
- M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (doi:
10.1063/1.3073302) - HYB_GGA_XC_MB3LYP_RC04: B3LYP with RC04 LDA
- V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 439, 381 (2007) (doi:
10.1016/j.cplett.2007.03.081) - HYB_GGA_XC_MPW1K: mPW1K
- B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000) (doi:
10.1021/jp000497z) - HYB_GGA_XC_MPW1LYP: mPW1LYP
- C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428) - HYB_GGA_XC_MPW1PBE: mPW1PBE
- C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428) - HYB_GGA_XC_MPW1PW: mPW1PW
- C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428) - HYB_GGA_XC_MPW3LYP: MPW3LYP
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q) - HYB_GGA_XC_MPW3PW: MPW3PW of Adamo & Barone
- C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428) - HYB_GGA_XC_MPWLYP1M: MPW with 1 par. for metals/LYP
- N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005) (doi:
10.1021/jp0539223) - HYB_GGA_XC_O3LYP: O3LYP
- A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001) (doi:
10.1080/00268970010023435) - HYB_GGA_XC_PBE0_13: PBE0-1/3
- P. Cortona, J. Chem. Phys. 136, 086101 (2012) (doi:
10.1063/1.3690462) - HYB_GGA_XC_PBE50: PBE50
- Y. A. Bernard, Y. Shao, and A. I. Krylov, J. Chem. Phys. 136, 204103 (2012) (doi:
10.1063/1.4714499) - HYB_GGA_XC_PBE_MOL0: PBEmol0
- J. M. del Campo, J. L. G'azquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197) - HYB_GGA_XC_PBE_MOLB0: PBEmolbeta0
- J. M. del Campo, J. L. G'azquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197) - HYB_GGA_XC_PBE_SOL0: PBEsol0
- J. M. del Campo, J. L. G'azquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197) - HYB_GGA_XC_PBEB0: PBEbeta0
- J. M. del Campo, J. L. G'azquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197) - HYB_GGA_XC_PBEH: PBEH (PBE0)
- C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) (doi:
10.1063/1.478522) - M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) (doi:
10.1063/1.478401) - HYB_GGA_XC_REVB3LYP: Revised B3LYP
- L. Lu, H. Hu, H. Hou, and B. Wang, Comput. Theor. Chem. 1015, 64 (2013) (doi:
10.1016/j.comptc.2013.04.009) - HYB_GGA_XC_SB98_1A: SB98 (1a)
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438) - HYB_GGA_XC_SB98_1B: SB98 (1b)
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438) - HYB_GGA_XC_SB98_1C: SB98 (1c)
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438) - HYB_GGA_XC_SB98_2A: SB98 (2a)
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438) - HYB_GGA_XC_SB98_2B: SB98 (2b)
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438) - HYB_GGA_XC_SB98_2C: SB98 (2c)
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438) - HYB_GGA_XC_TUNED_CAM_B3LYP: CAM version of B3LYP, tuned for excitations and properties
- K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano, J. Photochem. Photobiol., A 235, 29 (2012) (doi:
10.1016/j.jphotochem.2012.03.003) - HYB_GGA_XC_WB97: wB97 range-separated functional
- J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (doi:
10.1063/1.2834918) - HYB_GGA_XC_WB97X: wB97X range-separated functional
- J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (doi:
10.1063/1.2834918) - HYB_GGA_XC_WB97X_D: wB97D range-separated functional
- J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008) (doi:
10.1039/B810189B) - HYB_GGA_XC_WB97X_V: wB97X-V range-separated functional
- N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014) (doi:
10.1039/C3CP54374A) - HYB_GGA_XC_X3LYP: X3LYP
- X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi:
10.1073/pnas.0308730100)
meta-GGA functionals
meta-GGA exchange
- MGGA_X_2D_PRHG07: Pittalis-Rasanen-Helbig-Gross 2007
- S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007) (doi:
10.1103/PhysRevB.76.235314) - MGGA_X_2D_PRHG07_PRP10: PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
- S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007) (doi:
10.1103/PhysRevB.76.235314) - S. Pittalis, E. Räsänen, and C. R. Proetto, Phys. Rev. B 81, 115108 (2010) (doi:
10.1103/PhysRevB.81.115108) - MGGA_X_B00: Becke 2000
- A. D. Becke, J. Chem. Phys. 112, 4020 (2000) (doi:
10.1063/1.480951) - MGGA_X_BJ06: Becke & Johnson 06
- A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006) (doi:
10.1063/1.2213970) - MGGA_X_BLOC: functional with balanced localization
- L. A. Constantin, E. Fabiano, and F. Della Sala, J. Chem. Theory Comput. 9, 2256 (2013) (doi:
10.1021/ct400148r) - MGGA_X_BR89: Becke-Roussel 89
- A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989) (doi:
10.1103/PhysRevA.39.3761) - MGGA_X_BR89_EXPLICIT: Becke-Roussel 89
- A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989) (doi:
10.1103/PhysRevA.39.3761) - E. Proynov, Z. Gan, and J. Kong, Chem. Phys. Lett. 455, 103 (2008) (doi:
https://doi.org/10.1016/j.cplett.2008.02.039) - MGGA_X_GVT4: GVT4 (X part of VSXC)
- T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998) (doi:
10.1063/1.476577) - MGGA_X_GX: GX functional of Loos
- P.-F. Loos, J. Chem. Phys. 146, 114108 (2017) (doi:
10.1063/1.4978409) - MGGA_X_LTA: Local tau approximation
- M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 111, 911 (1999) (doi:
10.1063/1.479374) - MGGA_X_M06_L: Minnesota M06-L exchange functional
- Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006) (doi:
10.1063/1.2370993) - Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_X_M11_L: Minnesota M11-L exchange functional
- R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012) (doi:
10.1021/jz201525m) - MGGA_X_MBEEF: mBEEF exchange
- J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard, J. Chem. Phys. 140, 144107 (2014) (doi:
10.1063/1.4870397) - MGGA_X_MBEEFVDW: mBEEF-vdW exchange
- K. T. Lundgaard, J. Wellendorff, J. Voss, K. W. Jacobsen, and T. Bligaard, Phys. Rev. B 93, 235162 (2016) (doi:
10.1103/PhysRevB.93.235162) - MGGA_X_MK00: Exchange for accurate virtual orbital energies
- F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000) (doi:
10.1063/1.481298) - MGGA_X_MK00B: Exchange for accurate virtual orbital energies (v. B)
- F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000) (doi:
10.1063/1.481298) - MGGA_X_MN12_L: Minnesota MN12-L exchange functional
- R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi:
10.1039/C2CP42025B) - MGGA_X_MN15_L: Minnesota MN15-L exchange functional
- H. S. Yu, X. He, and D. G. Truhlar, J. Chem. Theory Comput. 12, 1280 (2016) (doi:
10.1021/acs.jctc.5b01082) - MGGA_X_MODTPSS: Modified Tao, Perdew, Staroverov & Scuseria
- J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria, Phys. Rev. A 76, 042506 (2007) (doi:
10.1103/PhysRevA.76.042506) - MGGA_X_MS0: MS exchange of Sun, Xiao, and Ruzsinszky
- J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012) (doi:
10.1063/1.4742312) - MGGA_X_MS1: MS1 exchange of Sun, et al
- J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013) (doi:
10.1063/1.4789414) - MGGA_X_MS2: MS2 exchange of Sun, et al
- J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013) (doi:
10.1063/1.4789414) - MGGA_X_MVS: MVS exchange of Sun, Perdew, and Ruzsinszky
- J. Sun, J. P. Perdew, and A. Ruzsinszky, Proc. Natl. Acad. Sci. U. S. A. 112, 685 (2015) (doi:
10.1073/pnas.1423145112) - MGGA_X_PBE_GX: PBE-GX functional of Loos
- P.-F. Loos, J. Chem. Phys. 146, 114108 (2017) (doi:
10.1063/1.4978409) - MGGA_X_PKZB: Perdew, Kurth, Zupan, and Blaha
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999) (doi:
10.1103/PhysRevLett.82.2544) - MGGA_X_REVM06_L: Minnesota revM06-L exchange functional
- Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He, Proceedings of the National Academy of Sciences 114, 8487 (2017) (doi:
10.1073/pnas.1705670114) - MGGA_X_REVSCAN: revised SCAN
- P. D. Mezei, G. I. Csonka, and M. Kállay, J. Chem. Theory Comput. 0, null (0) (doi:
10.1021/acs.jctc.8b00072) - MGGA_X_REVTPSS: revised Tao, Perdew, Staroverov & Scuseria
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009) (doi:
10.1103/PhysRevLett.103.026403) - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011) (doi:
10.1103/PhysRevLett.106.179902) - MGGA_X_RPP09: Rasanen, Pittalis & Proetto 09
- E. Räsänen, S. Pittalis, and C. R. Proetto, J. Chem. Phys. 132, 044112 (2010) (doi:
10.1063/1.3300063) - MGGA_X_SA_TPSS: TPSS with correct surface asymptotics
- L. A. Constantin, E. Fabiano, J. M. Pitarke, and F. Della Sala, Phys. Rev. B 93, 115127 (2016) (doi:
10.1103/PhysRevB.93.115127) - MGGA_X_SCAN: SCAN exchange of Sun, Ruzsinszky, and Perdew
- J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402) - MGGA_X_TAU_HCTH: tau-HCTH from Boese and Handy
- A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002) (doi:
10.1063/1.1476309) - MGGA_X_TB09: Tran & Blaha 09
- F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009) (doi:
10.1103/PhysRevLett.102.226401) - MGGA_X_TM: Tao and Mo 2016
- J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016) (doi:
10.1103/PhysRevLett.117.073001) - MGGA_X_TPSS: Tao, Perdew, Staroverov & Scuseria
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003) (doi:
10.1103/PhysRevLett.91.146401) - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004) (doi:
10.1063/1.1665298) - MGGA_X_VT84: meta-GGA version of VT{8,4} GGA
- J. M. del Campo, J. L. Gázquez, S. Trickey, and A. Vela, Chem. Phys. Lett. 543, 179 (2012) (doi:
10.1016/j.cplett.2012.06.025)
meta-GGA correlation
- MGGA_C_B88: Meta-GGA correlation by Becke
- A. D. Becke, J. Chem. Phys. 88, 1053 (1988) (doi:
10.1063/1.454274) - MGGA_C_BC95: Becke correlation 95
- A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829) - MGGA_C_CS: Colle and Salvetti
- R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975) (doi:
10.1007/BF01028401) - C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988) (doi:
10.1103/PhysRevB.37.785) - MGGA_C_DLDF: Dispersionless Density Functional
- K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009) (doi:
10.1103/PhysRevLett.103.263201) - MGGA_C_KCIS: Krieger, Chen, Iafrate, and Savin
- J. Rey and A. Savin, Int. J. Quantum Chem. 69, 581 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2) - J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin, \enquote {Construction of an accurate self-interaction-corrected correlation energy functional based on an electron gas with a gap,} in Electron Correlations and Materials Properties, edited by A. Gonis, N. Kioussis, and M. Ciftan (Springer US, Boston, MA, 1999) pp. 463–477 (doi:
10.1007/978-1-4615-4715-0_28) - J. B. Krieger, J. Chen, and S. Kurth, AIP Conference Proceedings 577, 48 (2001) (doi:
10.1063/1.1390178) - J. Toulouse, A. Savin, and C. Adamo, J. Chem. Phys. 117, 10465 (2002) (doi:
10.1063/1.1521432) - MGGA_C_M05: Minnesota M05 correlation functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi:
10.1063/1.2126975) - MGGA_C_M05_2X: Minnesota M05-2X correlation functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006) (doi:
10.1021/ct0502763) - MGGA_C_M06: Minnesota M06 correlation functional
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_C_M06_2X: Minnesota M06-2X correlation functional
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_C_M06_HF: Minnesota M06-HF correlation functional
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi:
10.1021/jp066479k) - MGGA_C_M06_L: Minnesota M06-L correlation functional
- Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006) (doi:
10.1063/1.2370993) - Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_C_M08_HX: Minnesota M08 correlation functional
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - MGGA_C_M08_SO: Minnesota M08-SO correlation functional
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - MGGA_C_M11: Minnesota M11 correlation functional
- R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
10.1021/jz201170d) - MGGA_C_M11_L: Minnesota M11-L correlation functional
- R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012) (doi:
10.1021/jz201525m) - MGGA_C_MN12_L: Minnesota MN12-L correlation functional
- R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi:
10.1039/C2CP42025B) - MGGA_C_MN12_SX: Minnesota MN12-SX correlation functional
- R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A) - MGGA_C_MN15: Minnesota MN15 correlation functional
- H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chem. Sci. 7, 5032 (2016) (doi:
10.1039/C6SC00705H) - MGGA_C_MN15_L: Minnesota MN15-L correlation functional
- H. S. Yu, X. He, and D. G. Truhlar, J. Chem. Theory Comput. 12, 1280 (2016) (doi:
10.1021/acs.jctc.5b01082) - MGGA_C_PKZB: Perdew, Kurth, Zupan, and Blaha
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999) (doi:
10.1103/PhysRevLett.82.2544) - MGGA_C_REVM06_L: Minnesota revM06-L correlation functional
- Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He, Proceedings of the National Academy of Sciences 114, 8487 (2017) (doi:
10.1073/pnas.1705670114) - MGGA_C_REVSCAN: revised SCAN
- P. D. Mezei, G. I. Csonka, and M. Kállay, J. Chem. Theory Comput. 0, null (0) (doi:
10.1021/acs.jctc.8b00072) - MGGA_C_REVSCAN_VV10: REVSCAN + VV10 correlation
- P. D. Mezei, G. I. Csonka, and M. Kállay, J. Chem. Theory Comput. 0, null (0) (doi:
10.1021/acs.jctc.8b00072) - MGGA_C_REVTPSS: revised TPSS correlation
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009) (doi:
10.1103/PhysRevLett.103.026403) - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011) (doi:
10.1103/PhysRevLett.106.179902) - MGGA_C_SCAN: SCAN correlation of Sun, Ruzsinszky, and Perdew
- J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402) - MGGA_C_SCAN_RVV10: SCAN + rVV10 correlation
- H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X 6, 041005 (2016) (doi:
10.1103/PhysRevX.6.041005) - MGGA_C_SCAN_VV10: SCAN + VV10 correlation
- J. G. Brandenburg, J. E. Bates, J. Sun, and J. P. Perdew, Phys. Rev. B 94, 115144 (2016) (doi:
10.1103/PhysRevB.94.115144) - MGGA_C_TPSS: Tao, Perdew, Staroverov & Scuseria
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003) (doi:
10.1103/PhysRevLett.91.146401) - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004) (doi:
10.1063/1.1665298) - MGGA_C_TPSSLOC: Semilocal dynamical correlation
- L. A. Constantin, E. Fabiano, and F. Della Sala, Phys. Rev. B 86, 035130 (2012) (doi:
10.1103/PhysRevB.86.035130) - MGGA_C_VSXC: VSXC (correlation part)
- T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998) (doi:
10.1063/1.476577)
meta-GGA exchange-correlation
- MGGA_XC_B97M_V: B97M-V exchange-correlation functional
- N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 142, 074111 (2015) (doi:
10.1063/1.4907719) - MGGA_XC_CC06: Cancio and Chou 2006
- A. C. Cancio and M. Y. Chou, Phys. Rev. B 74, 081202 (2006) (doi:
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meta-GGA kinetic
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hybrid meta-GGA functionals
hybrid meta-GGA exchange
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10.1007/s00214-007-0310-x) - HYB_MGGA_X_M06_HF: Minnesota M06-HF hybrid exchange functional
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10.1021/jp066479k) - HYB_MGGA_X_M08_HX: Minnesota M08-HX hybrid exchange functional
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10.1021/ct800246v) - HYB_MGGA_X_M08_SO: Minnesota M08-SO hybrid exchange functional
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10.1021/ct800246v) - HYB_MGGA_X_M11: Minnesota M11 hybrid exchange functional
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10.1039/C6SC00705H) - HYB_MGGA_X_MS2H: MS2 hybrid exchange of Sun, et al
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10.1063/1.4789414) - HYB_MGGA_X_MVSH: MVSh hybrid exchange functional
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10.1073/pnas.1423145112) - HYB_MGGA_X_REVSCAN0: revised SCAN hybrid exchange (SCAN0)
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hybrid meta-GGA exchange-correlation
- HYB_MGGA_XC_B0KCIS: Hybrid based on KCIS
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10.1063/1.1521432) - HYB_MGGA_XC_B86B95: Mixture of B86 with BC95
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10.1063/1.470829) - HYB_MGGA_XC_B98: Becke 98
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10.1063/1.476722) - HYB_MGGA_XC_BB1K: Mixture of B88 with BC95 from Zhao and Truhlar
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10.1021/jp049908s) - HYB_MGGA_XC_MPW1B95: Mixture of mPW91 with BC95 from Zhao and Truhlar
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10.1021/jp048147q) - HYB_MGGA_XC_MPW1KCIS: MPW1KCIS for barrier heights
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10.1021/jp045141s) - HYB_MGGA_XC_MPWB1K: Mixture of mPW91 with BC95 for kinetics
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10.1021/jp048147q) - HYB_MGGA_XC_MPWKCIS1K: MPWKCIS1K for barrier heights
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10.1021/jp045141s) - HYB_MGGA_XC_PBE1KCIS: PBE1KCIS for binding energies
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10.1021/ct049851d) - HYB_MGGA_XC_PW6B95: Mixture of PW91 with BC95 from Zhao and Truhlar
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10.1021/jp050536c) - HYB_MGGA_XC_PW86B95: Mixture of PW86 with BC95
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10.1063/1.470829) - HYB_MGGA_XC_PWB6K: Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
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10.1021/jp050536c) - HYB_MGGA_XC_REVTPSSH: revTPSSh
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10.1021/ct100488v) - HYB_MGGA_XC_TPSS1KCIS: TPSS1KCIS for thermochemistry and kinetics
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10.1039/B416937A) - HYB_MGGA_XC_TPSSH: TPSSh
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10.1063/1.1626543) - HYB_MGGA_XC_WB97M_V: wB97M-V exchange-correlation functional
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10.1063/1.4952647) - HYB_MGGA_XC_X1B95: Mixture of X with BC95
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10.1021/jp048147q) - HYB_MGGA_XC_XB1K: Mixture of X with BC95 for kinetics
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q)