.. DOCUMENTATION BUILT FROM RELEASE: 2.0.2 (Jun 30, 2017) .. _ref_functionals: LibXC Functionals ################# The following functionals are available in HORTON through `LibXC `_ 2.2.2. [marques2012]_ (The MGGA functionals are not supported yet in HORTON.) **lda_k_lp** | Lee and Parr Gaussian ansatz for the kinetic energy | *CL and RG Parr, Phys. Rev. A 35, 2377-2383 (1987)* **lda_k_tf** | Thomas-Fermi kinetic energy | *LH Thomas, Proc. Cambridge Phil. Soc. 23, 542-548 (1927)* | *E Fermi. Rend. Accad. Naz. Lincei 6, 602-607 (1927)* **lda_x** | Slater exchange | *PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)* | *F Bloch, Zeitschrift fuer Physik 57, 545 (1929)* **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)* **lda_x_2d** | Slater exchange | *PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)* | *F Bloch, Zeitschrift fuer Physik 57, 545 (1929)* **lda_c_1d_csc** | Casula, Sorella & Senatore | *M Casula, S Sorella, and G Senatore, Phys. Rev. B 74, 245427 (2006)* **lda_c_1d_loos** | P-F Loos correlation LDA | *P-F Loos, arXiv:1207.6849v1 [cond-mat.str-el] (2012)* **lda_c_2d_amgb** | AMGB (for 2D systems) | *C Attaccalite et al, Phys. Rev. Lett. 88, 256601 (2002)* | *C Attaccalite, PhD thesis* **lda_c_2d_prm** | PRM (for 2D systems) | *S Pittalis, E Rasanen, and MAL Marques, Phys. Rev. B 78, 195322 (2008)* **lda_c_gl** | Gunnarson & Lundqvist | *O Gunnarsson and BI Lundqvist, PRB 13, 4274 (1976)* **lda_c_gombas** | Gombas | *P. Gombas, Pseudopotentiale (Springer-Verlag, Wien, New York, 1967)* **lda_c_hl** | Hedin & Lundqvist | *L Hedin and BI Lundqvist, J. Phys. C 4, 2064 (1971)* **lda_c_ml1** | Modified LSD (version 1) of Proynov and Salahub | *EI Proynov and D Salahub, Phys. Rev. B 49, 7874 (1994)* **lda_c_ml2** | Modified LSD (version 2) of Proynov and Salahub | *EI Proynov and D Salahub, Phys. Rev. B 49, 7874 (1994)* **lda_c_ob_pw** | Ortiz & Ballone (PW parametrization) | *G Ortiz and P Ballone, Phys. Rev. B 50, 1391 (1994)* | *G Ortiz and P Ballone, Phys. Rev. B 56, 9970(E) (1997)* | *JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)* **lda_c_ob_pz** | Ortiz & Ballone (PZ parametrization) | *G Ortiz and P Ballone, Phys. Rev. B 50, 1391 (1994)* | *G Ortiz and P Ballone, Phys. Rev. B 56, 9970(E) (1997)* | *Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)* **lda_c_pw** | Perdew & Wang | *JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)* **lda_c_pw_mod** | Perdew & Wang (modified) | *JP 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* **lda_c_pw_rpa** | Perdew & Wang (fit to the RPA energy) | *JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)* **lda_c_pz** | Perdew & Zunger | *Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)* **lda_c_pz_mod** | Perdew & Zunger (Modified) | *Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)* | *Modified to improve the matching between the low- and high-rs parts* **lda_c_rc04** | Ragot-Cortona | *S Ragot and P Cortona, J. Chem. Phys. 121, 7671 (2004)* **lda_c_rpa** | Random Phase Approximation (RPA) | *M Gell-Mann and KA Brueckner, Phys. Rev. 106, 364 (1957)* **lda_c_vbh** | von Barth & Hedin | *U von Barth and L Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)* **lda_c_vwn** | Vosko, Wilk & Nusair (VWN5) | *SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)* **lda_c_vwn_1** | Vosko, Wilk & Nusair (VWN1) | *SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)* **lda_c_vwn_2** | Vosko, Wilk & Nusair (VWN2) | *SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)* **lda_c_vwn_3** | Vosko, Wilk & Nusair (VWN3) | *SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)* **lda_c_vwn_4** | Vosko, Wilk & Nusair (VWN4) | *SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)* **lda_c_vwn_rpa** | Vosko, Wilk & Nusair (VWN5_RPA) | *SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)* **lda_c_wigner** | Wigner | *EP Wigner, Trans. Faraday Soc. 34, 678 (1938)* **lda_c_xalpha** | Slater's Xalpha | *JC Slater, Phys. Rev. 81, 385 (1951)* **lda_xc_teter93** | Teter 93 | *S Goedecker, M Teter, J Hutter, PRB 54, 1703 (1996)* **gga_k_absp1** | gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)] | *PK Acharya, LJ Bartolotti, SB Sears, and RG Parr, Proc. Natl. Acad. Sci. USA 77 6978-6982 (1980)* **gga_k_absp2** | gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)] | *PK Acharya, LJ Bartolotti, SB Sears, and RG Parr, Proc. Natl. Acad. Sci. USA 77 6978-6982 (1980)* **gga_k_apbe** | mu fixed from the semiclassical neutral atom | *LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)* **gga_k_apbeint** | interpolated version of APBE | *S Laricchia, E Fabiano, LA Constantin, and F Della Sala, J. Chem. Theory Comput. 7, 2439-2451 (2011)* **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 | *AE DePristo and JD Kress, Phys. Rev. A 35, 438-441 (1987)* **gga_k_ernzerhof** | Ernzerhof | *M Ernzerhof, J. Mol. Struct.:THEOCHEM 501-502, 59 (2000)* **gga_k_fr_b88** | Fuentealba & Reyes (B88 version) | *P Fuentealba and O Reyes, Chem. Phys. Lett. 232, 31-34 (1995)* **gga_k_fr_pw86** | Fuentealba & Reyes (PW86 version) | *P Fuentealba and O Reyes, Chem. Phys. Lett. 232, 31-34 (1995)* **gga_k_ge2** | Second-order gradient expansion of the kinetic energy density | *AS Kompaneets and ES Pavlovskii, Zh. Eksp. Teor. Fiz. 31, 427 (1956) [Sov. Phys. JETP 4, 328 (1957)]DA Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957) [Sov. Phys. JETP 5, 64 (1957)]* **gga_k_golden** | TF-lambda-vW form by Golden (l = 13/45) | *S Golden, Phys. Rev. 105, 604-615 (1957)* **gga_k_gp85** | gamma-TFvW form by Ghosh and Parr | *SK Ghosh and RG Parr, J. Chem. Phys. 82, 3307 (1985)* **gga_k_gr** | gamma-TFvW form by Gázquez and Robles | *JL Gázquez and J Robles, J. Chem. Phys. 76, 1467 (1982)* **gga_k_lc94** | Lembarki & Chermette | *A Lembarki and H Chermette, Phys. Rev. A 50, 5328-5331 (1994)* **gga_k_lieb** | TF-lambda-vW form by Lieb (l = 0.185909191) | *EH Lieb, Rev. Mod. Phys. 53, 603-641 (1981)* **gga_k_llp** | Becke 88 | *H Lee, C Lee, and RG Parr, Phys. Rev. A 44, 768 (1991)* **gga_k_ludena** | gamma-TFvW form by Ludeña | *EV Ludeña, in Cond. Matt. Theor. Vol 1, ed. by FB Malik (Plenum, New York, 1986), p. 183* **gga_k_meyer** | Meyer, Wang, and Young | *A Meyer, GC Wang and WH Young, Z. Naturforsch. A 31, 898-903 (1976)* **gga_k_ol1** | Ou-Yang and Levy v.1 | *H Ou-Yang, M Levy, Int. J. of Quant. Chem. 40, 379-388 (1991)* **gga_k_ol2** | Ou-Yang and Levy v.2 | *H Ou-Yang, M Levy, Int. J. of Quant. Chem. 40, 379-388 (1991)* **gga_k_pearson** | Pearson 1992 | *DJ Lacks and RG Gordon, J. Chem. Phys. 100, 4446 (1994)* | *E W Pearson and R G Gordon, J. Chem. Phys. 82, 881 (1985)* | *E W Pearson, Ph.D. thesis, Harvard University (1983)* **gga_k_perdew** | Perdew | *JP Perdew, Phys. Lett. A 165, 79 (1992)* **gga_k_revapbe** | revised APBE | *LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)* **gga_k_revapbeint** | interpolated version of REVAPBE | *S Laricchia, E Fabiano, LA Constantin, and F Della Sala, J. Chem. Theory Comput. 7, 2439-2451 (2011)* **gga_k_tfvw** | Thomas-Fermi plus von Weiszaecker correction | *CF von Weiszaecker, Z. Phys. 96, 431 (1935)* **gga_k_thakkar** | Thakkar 1992 | *AJ Thakkar, Phys. Rev. A 46, 6920-6924 (1992)* **gga_k_tw1** | Tran and Wesolowski set 1 (Table II) | *F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)* **gga_k_tw2** | Tran and Wesolowski set 1 (Table II) | *F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)* **gga_k_tw3** | Tran and Wesolowski set 1 (Table II) | *F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)* **gga_k_tw4** | Tran and Wesolowski set 1 (Table II) | *F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)* **gga_k_vjks** | Vitos, Johansson, Kollar, and Skriver | *L Vitos, B Johansson, J. Kollár, and HL Skriver, Phys. Rev. A 61, 052511 (2000)* **gga_k_vsk** | Vitos, Skriver, and Kollar | *L Vitos, HL Skriver, and J. Kollár, Phys. Rev. B 57, 12611-12615 (1998)* **gga_k_vw** | von Weiszaecker correction to Thomas-Fermi | *CF von Weiszaecker, Z. Phys. 96, 431 (1935)* **gga_k_yt65** | TF-lambda-vW form by Yonei and Tomishima (l = 1/5) | *K. Yonei and Y. Tomishima, J. Phys. Soc. Jpn. 20, 1051-1057 (1965)* **gga_x_2d_b86** | Becke 86 in 2D | *G Vilhena and MAL Marques, unpublished* | *AD Becke, J. Chem. Phys 84, 4524 (1986)* **gga_x_2d_b86_mgc** | Becke 86 with modified gradient correction for 2D | *S Pittalis, E Rasanen, JG Vilhena, and MAL Marques, Phys. Rev. A 79, 012503 (2009)* | *AD Becke, J. Chem. Phys 85, 7184 (1986)* **gga_x_2d_b88** | Becke 88 | *G Vilhena, MAL Marques, unpublished* | *AD Becke, Phys. Rev. A 38, 3098 (1988)* **gga_x_2d_pbe** | Perdew, Burke & Ernzerhof in 2D | *G Vilhena and MAL Marques, unpublished* | *JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)* | *JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)* **gga_x_airy** | Constantin et al based on the Airy gas | *LA Constantin, A Ruzsinszky, and JP Perdew, Phys. Rev. B 80, 035125 (2009)* **gga_x_ak13** | Armiento & Kuemmel 2013 | *R Armiento and S Kuemmel, PRL 111, 036402 (2013)* **gga_x_am05** | Armiento & Mattsson 05 | *R Armiento and AE Mattsson, Phys. Rev. B 72, 085108 (2005)* | *AE Mattsson, R Armiento, J Paier, G Kresse, JM Wills, and TR Mattsson, J. Chem. Phys. 128, 084714 (2008).* **gga_x_apbe** | mu fixed from the semiclassical neutral atom | *LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)* **gga_x_b86** | Becke 86 | *AD Becke, J. Chem. Phys 84, 4524 (1986)* **gga_x_b86_mgc** | Becke 86 with modified gradient correction | *AD Becke, J. Chem. Phys 84, 4524 (1986)* | *AD Becke, J. Chem. Phys 85, 7184 (1986)* **gga_x_b88** | Becke 88 | *AD Becke, Phys. Rev. A 38, 3098 (1988)* **gga_x_bayesian** | Bayesian best fit for the enhancement factor | *JJ Mortensen, K Kaasbjerg, SL Frederiksen, JK Nørskov, JP Sethna, and KW Jacobsen, Phys. Rev. Lett. 95, 216401 (2005)* **gga_x_bpccac** | BPCCAC (GRAC for the energy) | *E Bremond, D Pilard, I Ciofini, H Chermette, C Adamo, and P Cortona, Theor Chem Acc 131, 1184 (2012)* **gga_x_c09x** | C09x to be used with the VdW of Rutgers-Chalmers | *VR Cooper, Phys. Rev. B 81, 161104(R) (2010)* **gga_x_dk87_r1** | dePristo & Kress 87 version R1 | *AE DePristo and JD Kress, J. Chem. Phys. 86, 1425 (1987)* **gga_x_dk87_r2** | dePristo & Kress 87 version R2 | *AE DePristo and JD Kress, J. Chem. Phys. 86, 1425 (1987)* **gga_x_ft97_a** | Filatov & Thiel 97 (version A) | *M Filatov and W Thiel, Mol. Phys 91, 847 (1997)* **gga_x_ft97_b** | Filatov & Thiel 97 (version B) | *M Filatov and W Thiel, Mol. Phys 91, 847 (1997)* **gga_x_g96** | Gill 96 | *PMW Gill, Mol. Phys. 89, 433 (1996)* **gga_x_herman** | Herman Xalphabeta GGA | *F Herman, JP Van Dyke, and IB Ortenburger, Phys. Rev. Lett. 22, 807 (1969)* | *F Herman, IB Ortenburger, and JP Van Dyke, Int. J. Quantum Chem. Symp. 3, 827 (1970)* **gga_x_hjs_b88** | HJS screened exchange B88 version | *TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)* **gga_x_hjs_b97x** | HJS screened exchange B97x version | *TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)* **gga_x_hjs_pbe** | HJS screened exchange PBE version | *TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)* **gga_x_hjs_pbe_sol** | HJS screened exchange PBE_SOL version | *TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)* **gga_x_htbs** | Haas, Tran, Blaha, and Schwarz | *P Haas, F Tran, P Blaha, and K Schwarz, Phys. Rev. B 83, 205117 (2011)* **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)* **gga_x_kt1** | Keal and Tozer, version 1 | *TW Keal and DJ Tozer, J. Chem. Phys. 119, 3015 (2003)* **gga_x_lag** | Local Airy Gas | *L Vitos, B Johansson, J Kollar, and HL Skriver, Phys. Rev. B 62, 10046-10050 (2000)* **gga_x_lb** | van Leeuwen & Baerends | *R van Leeuwen and EJ Baerends, Phys. Rev. A. 49, 2421 (1994)* **gga_x_lbm** | van Leeuwen & Baerends modified | *PRT Schipper, OV Gritsenko, SJA van Gisbergen, and EJ Baerends, J. Chem. Phys. 112, 1344 (2000)* | *R van Leeuwen and EJ Baerends, Phys. Rev. A. 49, 2421 (1994)* **gga_x_lg93** | Lacks & Gordon 93 | *DJ Lacks and RG Gordon, Phys. Rev. A 47, 4681 (1993)* **gga_x_lv_rpw86** | Berland and Hyldgaard | *K Berland and P Hyldgaard, arXiv:1309.1756 [cond-mat.mtrl-sci] (2013)* **gga_x_mb88** | Modified Becke 88 for proton transfer | *V Tognetti and C Adamo, J. Phys. Chem. A 113, 14415-14419 (2009)* **gga_x_mpbe** | Adamo & Barone modification to PBE | *C Adamo and V Barone, J. Chem. Phys. 116, 5933 (2002)* **gga_x_mpw91** | mPW91 of Adamo & Barone | *C Adamo and V Barone, J. Chem. Phys. 108, 664 (1998)* **gga_x_n12** | N12 functional of Minnesota | *R Peverati and DG Truhlar, J. Chem. Theory Comput. 8, 2310-2319 (2012)* **gga_x_ol2** | Exchange form based on Ou-Yang and Levy v.2 | *P Fuentealba and O Reyes, Chem. Phys. Lett. 232, 31-34 (1995)* | *H Ou-Yang, M Levy, Int. J. of Quant. Chem. 40, 379-388 (1991)* **gga_x_optb88_vdw** | opt-Becke 88 for vdW | *J Klimes, DR Bowler, and A Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)* **gga_x_optpbe_vdw** | Reparametrized PBE for vdW | *J Klimes, DR Bowler, and A Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)* **gga_x_optx** | Handy & Cohen OPTX 01 | *NC Handy and AJ Cohen, Mol. Phys. 99, 403 (2001)* **gga_x_pbe** | Perdew, Burke & Ernzerhof | *JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)* | *JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)* **gga_x_pbe_jsjr** | Reparametrized PBE by Pedroza, Silva & Capelle | *LS Pedroza, AJR da Silva, and K. Capelle, Phys. Rev. B 79, 201106(R) (2009)* **gga_x_pbe_mol** | Reparametrized PBE by del Campo, Gazquez, Trickey & Vela | *JM del Campo, JL Gazquez, SB Trickey, and A Vela, J. Chem. Phys. 136, 104108 (2012)* **gga_x_pbe_r** | Revised PBE from Zhang & Yang | *Y Zhang and W Yang, Phys. Rev. Lett 80, 890 (1998)* **gga_x_pbe_sol** | Perdew, Burke & Ernzerhof SOL | *JP Perdew, et al, Phys. Rev. Lett. 100, 136406 (2008)* **gga_x_pbe_tca** | PBE revised by Tognetti et al | *V Tognetti, P Cortona, and C Adamo, Chem. Phys. Lett. 460, 536-539 (2008)* **gga_x_pbea** | Madsen 07 | *G Madsen, Phys. Rev. B 75, 195108 (2007)* **gga_x_pbeint** | PBE for hybrid interfaces | *E. Fabiano, LA Constantin, and F. Della Sala, Phys. Rev. B 82, 113104 (2010)* **gga_x_pbek1_vdw** | Reparametrized PBE for vdW | *J Klimes, DR Bowler, and A Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)* **gga_x_pw86** | Perdew & Wang 86 | *JP Perdew and Y Wang, Phys. Rev. B 33, 8800 (1986)* **gga_x_pw91** | Perdew & Wang 91 | *JP Perdew, in Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids, ed. by P Ziesche and H Eschrig (Akademie Verlag, Berlin, 1991), p. 11.* | *JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, and C Fiolhais, Phys. Rev. B 46, 6671 (1992)* | *JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, and C Fiolhais, Phys. Rev. B 48, 4978(E) (1993)* **gga_x_q2d** | Chiodo et al | *L Chiodo, LA Constantin, E Fabiano, and F Della Sala, Phys. Rev. Lett. 108, 126402 (2012)* **gga_x_rge2** | Regularized PBE | *A Ruzsinszky, GI Csonka, and G Scuseria, J. Chem. Theory Comput. 5, 763 (2009)* **gga_x_rpbe** | Hammer, Hansen, and Nørskov | *B Hammer, LB Hansen and JK Nørskov, Phys. Rev. B 59, 7413 (1999)* **gga_x_rpw86** | Refitted Perdew & Wang 86 | *ED Murray, K Lee and DC Langreth, J. Chem. Theory Comput. 5, 2754-2762 (2009)* **gga_x_sfat** | Short-range recipe for exchange GGA functionals - Yukawa | *A Savin, H-J Flad, J. of Quant. Chem. 56, 327-332 (1995)* | *Y Akinaga, S Ten-no, Chem. Phys. Lett. 462, 348-351 (2008)* **gga_x_sogga** | Second-order generalized gradient approximation | *Y Zhao and DG Truhlar, J. Chem. Phys. 128, 184109 (2008)* | *http://comp.chem.umn.edu/mfm/index.html* **gga_x_sogga11** | Second-order generalized gradient approximation 2011 | *R Peverati, Y Zhao, and DG Truhlar, J. Phys. Chem. Lett. 2, 1991-1997 (2011)* | *http://comp.chem.umn.edu/mfm/index.html* **gga_x_ssb** | Swarta, Sola and Bickelhaupt | *M Swart, M Sola, and FM Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)* **gga_x_ssb_d** | Swarta, Sola and Bickelhaupt dispersion | *M Swart, M Sola, and FM Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)* **gga_x_ssb_sw** | Swarta, Sola and Bickelhaupt correction to PBE | *M Swart, M Sola, and FM Bickelhaupt, J. Comp. Meth. Sci. Engin. 9, 69 (2009)* **gga_x_vmt84_pbe** | VMT{8,4} with constraint satisfaction with mu = mu_GE | *A Vela, JC Pacheco-Kato, JL Gazquez, JM del Campo, and SB Trickey, J. Chem. Phys. 136, 144115 (2012)* **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)* **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)* **gga_x_wc** | Wu & Cohen | *Z Wu and RE Cohen, Phys. Rev. B 73, 235116 (2006)* **gga_x_wpbeh** | short-range part of the PBE (default w=0 gives PBEh) | *J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003)* **gga_x_xpbe** | Extended PBE by Xu & Goddard III | *X Xu and WA Goddard III, J. Chem. Phys. 121, 4068 (2004)* **gga_c_am05** | Armiento & Mattsson 05 | *R Armiento and AE Mattsson, Phys. Rev. B 72, 085108 (2005)* | *AE Mattsson, R Armiento, J Paier, G Kresse, JM Wills, and TR Mattsson, J. Chem. Phys. 128, 084714 (2008).* **gga_c_apbe** | mu fixed from the semiclassical neutral atom | *LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)* **gga_c_ft97** | Filatov & Thiel correlation | *M Filatov & W Thiel, Int. J. Quant. Chem. 62, 603-616 (1997)* | *M Filatov & W Thiel, Mol Phys 91, 847 (1997)* **gga_c_lm** | Langreth & Mehl | *DC Langreth and MJ Mehl, Phys. Rev. Lett. 47, 446 (1981)* | *CD Hu and DC Langreth, Phys. Scr. 32, 391 (1985)* **gga_c_lyp** | Lee, Yang & Parr | *C Lee, W Yang and RG Parr, Phys. Rev. B 37, 785 (1988)* | *B Miehlich, A Savin, H Stoll and H Preuss, Chem. Phys. Lett. 157, 200 (1989)* **gga_c_n12** | N12 functional of Minnesota | *R Peverati and DG Truhlar, J. Chem. Theory Comput. 8, 2310-2319 (2012)* **gga_c_n12_sx** | N12-SX functional of Minnesota | *R Peverati and DG Truhlar, Phys. Chem. Chem. Phys. 14, 16187-16191 (2012)* **gga_c_op_b88** | one-parameter progressive functional (B88 version) | *T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 110, 10664 (1999)* **gga_c_op_g96** | one-parameter progressive functional (G96 version) | *T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 111, 5656 (1999)* **gga_c_op_pbe** | one-parameter progressive functional (PBE version) | *T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 111, 5656 (1999)* **gga_c_op_xalpha** | one-parameter progressive functional (Xalpha version) | *T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 111, 5656 (1999)* **gga_c_optc** | Optimized correlation functional of Cohen and Handy | *AJ Cohen and NC Handy, Mol. 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