Libxc 3.0.0
This is a list of the functionals available in Libxc 3.0.0
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 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_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_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_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) - 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_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_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_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)
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_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_BGCP: 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_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), http://dx.doi.org/10.1063/1.4906606 (doi:
10.1063/1.4906606) - 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_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: GAM functional from Minnesota
- 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_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_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_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:
10.1103/PhysRevB.89.035412) - GGA_X_MB88: Modified Becke 88 for proton transfer
- V. Tognetti and C. Adamo, J. Phys. Chem. A 113, 14415 (2009) (doi:
10.1021/jp903672e) - GGA_X_MPBE: Adamo & Barone modification to PBE
- C. Adamo and V. Barone, J. Chem. Phys. 116, 5933 (2002) (doi:
10.1063/1.1458927) - GGA_X_MPW91: mPW91 of Adamo & Barone
- C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428) - GGA_X_N12: Minnesota N12 exchange functional to be used with gga_c_n12
- R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012) (doi:
10.1021/ct3002656) - GGA_X_OL2: Exchange form based on Ou-Yang and Levy v.2
- P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L) - H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991) (doi:
10.1002/qua.560400309) - GGA_X_OPTB88_VDW: opt-Becke 88 for vdW
- J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201) - GGA_X_OPTPBE_VDW: Reparametrized PBE for vdW
- J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201) - GGA_X_OPTX: Handy & Cohen OPTX 01
- N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001) (doi:
10.1080/00268970010018431) - GGA_X_PBE: Perdew, Burke & Ernzerhof
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396) - GGA_X_PBE_JSJR: Reparametrized PBE by Pedroza, Silva & Capelle
- L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009) (doi:
10.1103/PhysRevB.79.201106) - GGA_X_PBE_MOL: Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- 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) - GGA_X_PBE_R: Revised PBE from Zhang & Yang
- Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998) (doi:
10.1103/PhysRevLett.80.890) - GGA_X_PBE_SOL: Perdew, Burke & Ernzerhof SOL
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) (doi:
10.1103/PhysRevLett.100.136406) - GGA_X_PBE_TCA: PBE revised by Tognetti et al
- V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008) (doi:
10.1016/j.cplett.2008.06.032) - GGA_X_PBEA: Madsen 07
- G. K. H. Madsen, Phys. Rev. B 75, 195108 (2007) (doi:
10.1103/PhysRevB.75.195108) - GGA_X_PBEFE: PBE for formation energies
- R. Sarmiento-P'erez, S. Botti, and M. A. L. Marques, J. Chem. Theory Comput. 11, 3844 (2015) (doi:
10.1021/acs.jctc.5b00529) - GGA_X_PBEINT: PBE for hybrid interfaces
- E. Fabiano, L. A. Constantin, and F. Della Sala, Phys. Rev. B 82, 113104 (2010) (doi:
10.1103/PhysRevB.82.113104) - GGA_X_PBEK1_VDW: Reparametrized PBE for vdW
- J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201) - GGA_X_PW86: Perdew & Wang 86
- J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986) (doi:
10.1103/PhysRevB.33.8800) - GGA_X_PW91: Perdew & Wang 91
- J. P. Perdew, in Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991) p. 11
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992) (doi:
10.1103/PhysRevB.46.6671) - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993) (doi:
10.1103/PhysRevB.48.4978.2) - GGA_X_Q2D: Chiodo et al
- L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala, Phys. Rev. Lett. 108, 126402 (2012) (doi:
10.1103/PhysRevLett.108.126402) - GGA_X_RGE2: Regularized PBE
- A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009) (doi:
10.1021/ct8005369) - GGA_X_RPBE: Hammer, Hansen, and Norskov
- B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999) (doi:
10.1103/PhysRevB.59.7413) - GGA_X_RPW86: Refitted Perdew & Wang 86
- E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009) (doi:
10.1021/ct900365q) - GGA_X_SFAT: Short-range recipe for exchange GGA functionals - Yukawa
- A. Savin and H.-J. Flad, Int. J. Quantum Chem. 56, 327 (1995) (doi:
10.1002/qua.560560417) - Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103) - GGA_X_SOGGA: Second-order generalized gradient approximation
- Y. Zhao and D. G. Truhlar, J. Chem. Phys. 128, 184109 (2008) (doi:
10.1063/1.2912068) - GGA_X_SOGGA11: Second-order generalized gradient approximation 2011
- R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011) (doi:
10.1021/jz200616w) - GGA_X_SSB: Swarta, Sola and Bickelhaupt
- M. Swart, M. Sol'a, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193) - GGA_X_SSB_D: Swarta, Sola and Bickelhaupt dispersion
- M. Swart, M. Sol'a, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193) - GGA_X_SSB_SW: Swarta, Sola and Bickelhaupt correction to PBE
- M. Swart, M. Sol'a, and F. M. Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009) (doi:
10.3233/JCM-2009-0230) - GGA_X_VMT84_GE: VMT{8,4} with constraint satisfaction with mu = mu_GE
- A. Vela, J. C. Pacheco-Kato, J. L. G'azquez, J. M. del Campo, and S. B. Trickey, J. Chem. Phys. 136, 144115 (2012) (doi:
10.1063/1.3701132) - GGA_X_VMT84_PBE: VMT{8,4} with constraint satisfaction with mu = mu_PBE
- A. Vela, J. C. Pacheco-Kato, J. L. G'azquez, J. M. del Campo, and S. B. Trickey, J. Chem. Phys. 136, 144115 (2012) (doi:
10.1063/1.3701132) - GGA_X_VMT_GE: Vela, Medel, and Trickey with mu = mu_GE
- A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009) (doi:
10.1063/1.3152713) - GGA_X_VMT_PBE: Vela, Medel, and Trickey with mu = mu_PBE
- A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009) (doi:
10.1063/1.3152713) - GGA_X_WC: Wu & Cohen
- Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006) (doi:
10.1103/PhysRevB.73.235116) - GGA_X_WPBEH: short-range part of the PBE (default w=0 gives PBEh)
- 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) - M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998) (doi:
10.1063/1.476928) - J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004) (doi:
10.1063/1.1668634) - T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. 131, 044108 (2009) (doi:
10.1063/1.3185673) - GGA_X_XPBE: Extended PBE by Xu & Goddard III
- X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004) (doi:
10.1063/1.1771632)
GGA correlation
- GGA_C_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_C_APBE: mu fixed from the semiclassical neutral atom
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10.1103/PhysRevLett.106.186406) - GGA_C_BGCP: 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_C_FT97: Filatov & Thiel correlation
- M. Filatov and W. Thiel, Int. J. Quantum Chem. 62, 603 (1997) (doi:
10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-%23) - M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997) (doi:
10.1080/002689797170950) - GGA_C_GAM: GAM functional from Minnesota
- 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_C_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_C_LM: Langreth & Mehl
- D. C. Langreth and M. J. Mehl, Phys. Rev. Lett. 47, 446 (1981) (doi:
10.1103/PhysRevLett.47.446) - C. D. Hu and D. C. Langreth, Phys. Scr. 32, 391 (1985) (doi:
10.1088/0031-8949/32/4/024) - GGA_C_LYP: Lee, Yang & Parr
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988) (doi:
10.1103/PhysRevB.37.785) - B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989) (doi:
10.1016/0009-2614(89)87234-3) - GGA_C_N12: Minnesota N12 functional
- R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012) (doi:
10.1021/ct3002656) - GGA_C_N12_SX: Minnesota N12-SX functional
- R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A) - GGA_C_OP_B88: one-parameter progressive functional (B88 version)
- T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi:
10.1063/1.479012) - GGA_C_OP_G96: one-parameter progressive functional (G96 version)
- T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi:
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_PBE: one-parameter progressive functional (PBE version)
- T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi:
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_PW91: one-parameter progressive functional (PW91 version)
- T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi:
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)
- T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi:
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
- A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001) (doi:
10.1080/00268970010023435) - GGA_C_P86: Perdew 86
- J. P. Perdew, Phys. Rev. B 33, 8822 (1986) (doi:
10.1103/PhysRevB.33.8822) - GGA_C_PBE: Perdew, Burke & Ernzerhof
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396) - GGA_C_PBE_JRGX: Reparametrized PBE by Pedroza, Silva & Capelle
- L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009) (doi:
10.1103/PhysRevB.79.201106) - GGA_C_PBE_SOL: Perdew, Burke & Ernzerhof SOL
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10.1103/PhysRevLett.100.136406) - GGA_C_PBEFE: PBE for formation energies
- R. Sarmiento-P'erez, S. Botti, and M. A. L. Marques, J. Chem. Theory Comput. 11, 3844 (2015) (doi:
10.1021/acs.jctc.5b00529) - GGA_C_PBEINT: PBE for hybrid interfaces
- E. Fabiano, L. A. Constantin, and F. Della Sala, Phys. Rev. B 82, 113104 (2010) (doi:
10.1103/PhysRevB.82.113104) - GGA_C_PBELOC: Semilocal dynamical correlation
- L. A. Constantin, E. Fabiano, and F. Della Sala, Phys. Rev. B 86, 035130 (2012) (doi:
10.1103/PhysRevB.86.035130) - GGA_C_PW91: Perdew & Wang 91
- J. P. Perdew, in Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991) p. 11
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992) (doi:
10.1103/PhysRevB.46.6671) - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993) (doi:
10.1103/PhysRevB.48.4978.2) - GGA_C_Q2D: Chiodo et al
- L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala, Phys. Rev. Lett. 108, 126402 (2012) (doi:
10.1103/PhysRevLett.108.126402) - GGA_C_REGTPSS: regularized 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) - GGA_C_REVTCA: Tognetti, Cortona, Adamo (revised)
- V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008) (doi:
10.1016/j.cplett.2008.06.032) - GGA_C_RGE2: Regularized PBE
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10.1021/ct8005369) - GGA_C_SOGGA11: Second-order generalized gradient approximation 2011
- R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011) (doi:
10.1021/jz200616w) - GGA_C_SOGGA11_X: To be used with HYB_GGA_X_SOGGA11_X
- R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011) (doi:
10.1063/1.3663871) - GGA_C_SPBE: PBE correlation to be used with the SSB exchange
- M. Swart, M. Sol'a, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193) - GGA_C_TCA: Tognetti, Cortona, Adamo
- V. Tognetti, P. Cortona, and C. Adamo, J. Chem. Phys. 128, 034101 (2008) (doi:
10.1063/1.2816137) - GGA_C_WI: Wilson & Ivanov
- L. C. Wilson and S. Ivanov, Int. J. Quantum Chem. 69, 523 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X) - GGA_C_WI0: Wilson & Ivanov initial version
- L. C. Wilson and S. Ivanov, Int. J. Quantum Chem. 69, 523 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X) - GGA_C_WL: Wilson & Levy
- L. C. Wilson and M. Levy, Phys. Rev. B 41, 12930 (1990) (doi:
10.1103/PhysRevB.41.12930) - GGA_C_XPBE: Extended PBE by Xu & Goddard III
- X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004) (doi:
10.1063/1.1771632) - GGA_C_ZPBEINT: spin-dependent gradient correction to PBEint
- L. A. Constantin, E. Fabiano, and F. Della Sala, Phys. Rev. B 84, 233103 (2011) (doi:
10.1103/PhysRevB.84.233103) - GGA_C_ZPBESOL: spin-dependent gradient correction to PBEsol
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10.1103/PhysRevB.84.233103)
GGA exchange-correlation
- GGA_XC_B97_D: Becke 97-D
- S. Grimme, J. Comput. Chem. 27, 1787 (2006) (doi:
10.1002/jcc.20495) - GGA_XC_B97_GGA1: Becke 97 GGA-1
- A. J. Cohen and N. C. Handy, Chem. Phys. Lett. 316, 160 (2000) (doi:
10.1016/S0009-2614(99)01273-7) - 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_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
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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
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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_APBE: mu fixed from the semiclassical neutral atom
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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_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)
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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)]
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- 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
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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)
- 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_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
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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
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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: Worker for hyb_gga_x_n12_sx
- 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_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_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_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_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: LRC-wPBE
- 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: LRC-wPBEh
- 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_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_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_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_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_LTA: Local tau approximation
- M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 111, 911 (1999) (doi:
10.1063/1.479374) - MGGA_X_M05: Worker for hyb_mgga_xc_m05
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi:
10.1063/1.2126975) - MGGA_X_M05_2X: Worker for hyb_mgga_xc_m05_2x
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006) (doi:
10.1021/ct0502763) - MGGA_X_M06: Worker for hyb_mgga_xc_m06
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_X_M06_2X: Worker for hyb_mgga_m06_2x
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_X_M06_HF: Worker for hyb_mgga_xc_m06_hf
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi:
10.1021/jp066479k) - MGGA_X_M06_L: Minnesota M06-L 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_M08_HX: Worker for hyb_mgga_x_m08_hx
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - MGGA_X_M08_SO: Worker for hyb_mgga_x_m08_so
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - MGGA_X_M11: Worker for hyb_mgga_xc_m11
- R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
10.1021/jz201170d) - 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 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 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_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_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_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
- 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_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)
meta-GGA correlation
- MGGA_C_BC95: Becke correlation 95
- A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829) - MGGA_C_CC06: Cancio and Chou 2006
- A. C. Cancio and M. Y. Chou, Phys. Rev. B 74, 081202 (2006) (doi:
10.1103/PhysRevB.74.081202) - MGGA_C_CS: Colle and Salvetti
- R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975) (doi:
10.1007/BF01028401) - 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_M05: Worker for hyb_mgga_xc_m05
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi:
10.1063/1.2126975) - MGGA_C_M05_2X: Worker for hyb_mgga_xc_m05_2x
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10.1021/ct0502763) - MGGA_C_M06: Worker for hyb_mgga_xc_m06
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_C_M06_2X: Worker for hyb_mgga_xc_m06_2x
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - MGGA_C_M06_HF: Worker for hyb_mgga_xc_m06_hf
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi:
10.1021/jp066479k) - MGGA_C_M06_L: Minnesota M06-L 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: Worker for hyb_mgga_xc_m08_hx
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - MGGA_C_M08_SO: Worker for hyb_mgga_xc_m08_so
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - MGGA_C_M11: Worker for hyb_mgga_xc_m11
- 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
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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: Worker for hyb_mgga_xc_mn12_sx
- R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A) - MGGA_C_MN15: Minnesota MN15 correlation functional
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10.1039/C6SC00705H) - MGGA_C_MN15_L: Minnesota MN15-L correlation functional
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10.1021/acs.jctc.5b01082) - MGGA_C_PKZB: Perdew, Kurth, Zupan, and Blaha
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10.1103/PhysRevLett.82.2544) - MGGA_C_REVTPSS: revised TPSS correlation
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10.1103/PhysRevLett.106.179902) - MGGA_C_SCAN: SCAN correlation of Sun, Ruzsinszky, and Perdew
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10.1103/PhysRevLett.115.036402) - MGGA_C_TPSS: Tao, Perdew, Staroverov & Scuseria
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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
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10.1103/PhysRevB.86.035130) - MGGA_C_VSXC: VSXC (correlation part)
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10.1063/1.476577)
meta-GGA exchange-correlation
- MGGA_XC_B97M_V: B97M-V exchange-correlation functional
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10.1063/1.4907719) - MGGA_XC_OTPSS_D: oTPSS-D functional of Goerigk and Grimme
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10.1021/ct900489g) - MGGA_XC_TPSSLYP1W: TPSSLYP1W
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10.1021/jp052436c) - MGGA_XC_ZLP: Zhao, Levy & Parr, Eq. (21)
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hybrid meta-GGA functionals
hybrid meta-GGA exchange
- HYB_MGGA_X_DLDF: Dispersionless Density Functional
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10.1103/PhysRevLett.103.263201) - HYB_MGGA_X_MN12_SX: Minnesota MN12-SX hybrid functional
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10.1039/C2CP42576A) - HYB_MGGA_X_MN15: Minnesota MN15 hybrid 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_SCAN0: SCAN hybrid (SCAN0)
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10.1063/1.4940734)
hybrid meta-GGA exchange-correlation
- HYB_MGGA_XC_B86B95: Mixture of B86 with BC95
- A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829) - HYB_MGGA_XC_B88B95: Mixture of B88 with BC95 (B1B95)
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10.1063/1.470829) - HYB_MGGA_XC_BB1K: Mixture of B88 with BC95 from Zhao and Truhlar
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10.1021/jp049908s) - HYB_MGGA_XC_M05: Minnesota M05 functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi:
10.1063/1.2126975) - HYB_MGGA_XC_M05_2X: Minnesota M05-2X functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006) (doi:
10.1021/ct0502763) - HYB_MGGA_XC_M06: Minnesota M06 functional
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - HYB_MGGA_XC_M06_2X: Minnesota M06-2X functional
- Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x) - HYB_MGGA_XC_M06_HF: Minnesota M06-HF functional
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi:
10.1021/jp066479k) - HYB_MGGA_XC_M08_HX: Minnesota M08-HX hybrid functional
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - HYB_MGGA_XC_M08_SO: Minnesota M08-SO hybrid functional
- Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v) - HYB_MGGA_XC_M11: Minnesota M11 hybrid functional
- R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
10.1021/jz201170d) - HYB_MGGA_XC_MPW1B95: Mixture of mPW91 with BC95 from Zhao and Truhlar
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q) - HYB_MGGA_XC_MPWB1K: Mixture of mPW91 with BC95 for kinetics
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q) - HYB_MGGA_XC_PW6B95: Mixture of PW91 with BC95 from Zhao and Truhlar
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005) (doi:
10.1021/jp050536c) - HYB_MGGA_XC_PW86B95: Mixture of PW86 with BC95
- A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829) - HYB_MGGA_XC_PWB6K: Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005) (doi:
10.1021/jp050536c) - HYB_MGGA_XC_REVTPSSH: revTPSSh
- G. I. Csonka, J. P. Perdew, and A. Ruzsinszky, J. Chem. Theory Comput. 6, 3688 (2010) (doi:
10.1021/ct100488v) - HYB_MGGA_XC_TPSSH: TPSSh
- V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003) (doi:
10.1063/1.1626543) - HYB_MGGA_XC_WB97M_V: wB97M-V exchange-correlation functional
- N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) (doi:
10.1063/1.4952647) - HYB_MGGA_XC_X1B95: Mixture of X with BC95
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi:
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)