2.7. 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. Phys. 99, 607-615 (2001)
gga_c_p86
Perdew 86
JP Perdew, Phys. Rev. B 33, 8822 (1986)
gga_c_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_c_pbe_jrgx
Reparametrized PBE by Pedroza, Silva & Capelle
LS Pedroza, AJR da Silva, and K. Capelle, Phys. Rev. B 79, 201106(R) (2009)
gga_c_pbe_sol
Perdew, Burke & Ernzerhof SOL
JP Perdew, et al, Phys. Rev. Lett. 100, 136406 (2008)
gga_c_pbeint
PBE for hybrid interfaces
E. Fabiano, LA Constantin, and F. Della Sala, Phys. Rev. B 82, 113104 (2010)
gga_c_pw91
Perdew & Wang 91
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_c_q2d
Chiodo et al
L Chiodo, LA Constantin, E Fabiano, and F Della Sala, Phys. Rev. Lett. 108, 126402 (2012)
gga_c_revtca
Tognetti, Cortona, Adamo (revised)
V Tognetti, P Cortona, and C Adamo, Chem. Phys. Lett. 460, 536-539 (2008)
gga_c_rge2
Regularized PBE
A Ruzsinszky, GI Csonka, and G Scuseria, J. Chem. Theory Comput. 5, 763 (2009)
gga_c_sogga11
Second-order generalized gradient approximation 2011
R Peverati, Y Zhao, and DG Truhlar, J. Phys. Chem. Lett. 2, 1911-1997 (2011)
http://comp.chem.umn.edu/mfm/index.html
gga_c_sogga11_x
To be used with hyb_gga_x_SOGGA11-X
R Peverati and DG Truhlar, J. Chem. Phys. 135, 191102 (2011)
http://comp.chem.umn.edu/mfm/index.html
gga_c_spbe
PBE correlation to be used with the SSB exchange
M Swart, M Sola, and FM Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)
gga_c_tca
Tognetti, Cortona, Adamo
V Tognetti, P Cortona, and C Adamo, J. Chem. Phys. 128, 034101 (2008)
gga_c_vpbe
variant PBE
JP Perdew, A Ruzsinszky, GI Csonka, LA Constantin, and J Sun, Phys. Rev. Lett. 103, 026403 (2009)
gga_c_wi
Wilson & Ivanov
LC Wilson & S Ivanov, Int. J. Quantum Chem. 69, 523-532 (1998)
gga_c_wi0
Wilson & Ivanov initial version
LC Wilson & S Ivanov, Int. J. Quantum Chem. 69, 523-532 (1998)
gga_c_wl
Wilson & Levy
LC Wilson and M Levy, Phys. Rev. B 41, 12930 (1990)
gga_c_xpbe
Extended PBE by Xu & Goddard III
X Xu and WA Goddard III, J. Chem. Phys. 121, 4068 (2004)
gga_c_zpbeint
spin-dependent gradient correction to PBEint
A Constantin, E Fabiano, and F Della Sala, Phys. Rev. B 84, 233103 (2011)
gga_c_zpbesol
spin-dependent gradient correction to PBEsol
A Constantin, E Fabiano, and F Della Sala, Phys. Rev. B 84, 233103 (2011)
gga_xc_b97
Becke 97
AD Becke, J. Chem. Phys. 107, 8554 (1997)
gga_xc_b97_1
Becke 97-1
FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)
gga_xc_b97_2
Becke 97-2
PJ Wilson, TJ Bradley, and DJ Tozer, J. Chem. Phys. 115, 9233 (2001)
gga_xc_b97_3
Becke 97-3
TW Keal and DJ Tozer, J. Chem. Phys. 123, 121103 (2005)
gga_xc_b97_d
Becke 97-D
S Grimme, J. Comput. Chem. 27, 1787 (2006)
gga_xc_b97_gga1
Becke 97 GGA-1
AJ Cohen and NC Handy, Chem. Phys. Lett. 316, 160-166 (2000)
gga_xc_b97_k
Boese-Martin for Kinetics
AD Boese and JML Martin, J. Chem. Phys., Vol. 121, 3405 (2004)
gga_xc_edf1
EDF1
RD Adamson, PMW Gill, and JA Pople, Chem. Phys. Lett. 284 6 (1998)
gga_xc_hcth_120
HCTH/120
AD Boese, NL Doltsinis, NC Handy, and M Sprik, J. Chem. Phys. 112, 1670 (2000)
gga_xc_hcth_147
HCTH/147
AD Boese, NL Doltsinis, NC Handy, and M Sprik, J. Chem. Phys. 112, 1670 (2000)
gga_xc_hcth_407
HCTH/407
AD Boese and NC Handy, J. Chem. Phys. 114, 5497 (2001)
gga_xc_hcth_407p
HCTH/407+
AD Boese, A Chandra, JML Martin, and Dominik Marx, J. Chem. Phys. 119, 5965 (2003)
gga_xc_hcth_93
HCTH/93
FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)
gga_xc_hcth_a
HCTH-A
FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)
gga_xc_hcth_p14
HCTH p=1/4
G Menconi, PJ Wilson, and DJ Tozer, J. Chem. Phys. 114, 3958 (2001)
gga_xc_hcth_p76
HCTH p=1/4
G Menconi, PJ Wilson, and DJ Tozer, J. Chem. Phys. 114, 3958 (2001)
gga_xc_kt2
Keal and Tozer, version 2
TW Keal and DJ Tozer, J. Chem. Phys. 119, 3015 (2003)
gga_xc_mohlyp
Functional for organometallic chemistry
NE Schultz, Y Zhao, DGJ Truhlar, Phys. Chem. A, 109, 11127 (2005)
gga_xc_mohlyp2
Functional for barrier heights
J Zheng, Y Zhao, DGJ Truhlar, Chem. Theory. Comput. 5, 808 (2009)
gga_xc_mpwlyp1w
mPWLYP1w
EE Dahlke and DG Truhlar, J. Phys. Chem. B 109, 15677 (2005)
gga_xc_oblyp_d
oBLYP-D functional of Goerigk and Grimme
L Goerigk and S Grimme, J. Chem. Theory Comput. 6, 107-126 (2010)
gga_xc_opbe_d
oBLYP-D functional of Goerigk and Grimme
L Goerigk and S Grimme, J. Chem. Theory Comput. 6, 107-126 (2010)
gga_xc_opwlyp_d
oPWLYP-D functional of Goerigk and Grimme
L Goerigk and S Grimme, J. Chem. Theory Comput. 6, 107-126 (2010)
gga_xc_pbe1w
PBE1W
EE Dahlke and DG Truhlar, J. Phys. Chem. B 109, 15677 (2005)
gga_xc_pbelyp1w
PBELYP1W
EE Dahlke and DG Truhlar, J. Phys. Chem. B 109, 15677 (2005)
gga_xc_sb98_1a
SB98 (1a)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
gga_xc_sb98_1b
SB98 (1b)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
gga_xc_sb98_1c
SB98 (1c)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
gga_xc_sb98_2a
SB98 (2a)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
gga_xc_sb98_2b
SB98 (2b)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
gga_xc_sb98_2c
SB98 (2c)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
gga_xc_th1
Tozer and Handy v. 1
DJ Tozer and NC Handy, J. Chem. Phys. 108, 2545 (1998)
gga_xc_th2
Tozer and Handy v. 2
DJ Tozer and NC Handy, J. Phys. Chem. A 102, 3162 (1998)
gga_xc_th3
Tozer and Handy v. 3
DJ Tozer and NC Handy, Mol. Phys. 94, 707 (1998)
gga_xc_th4
Tozer and Handy v. 4
DJ Tozer and NC Handy, Mol. Phys. 94, 707 (1998)
gga_xc_th_fc
Tozer and Handy v. FC
DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)
gga_xc_th_fcfo
Tozer and Handy v. FCFO
DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)
gga_xc_th_fco
Tozer and Handy v. FCO
DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)
gga_xc_th_fl
Tozer and Handy v. FL
DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)
gga_xc_xlyp
XLYP
X Xu and WA Goddard, III, PNAS 101, 2673 (2004)
hyb_gga_x_n12_sx
N12-SX functional of Minnesota
R Peverati and DG Truhlar, Phys. Chem. Chem. Phys. 14, 16187-16191 (2012)
hyb_gga_x_sogga11_x
Hybrid based on SOGGA11 form
R Peverati and DG Truhlar, J. Chem. Phys. 135, 191102 (2011)
http://comp.chem.umn.edu/mfm/index.html
hyb_gga_xc_b1lyp
B1LYP
C. Adamo, V. Barone, Chem. Phys. Lett. 274, 242 (1997)
hyb_gga_xc_b1pw91
B1PW91
C. Adamo, V. Barone, Chem. Phys. Lett. 274, 242 (1997)
hyb_gga_xc_b1wc
B1WC
DI Bilc, R Orlando, R Shaltaf, G-M Rignanese, J Iniguez, and Ph Ghosez, Phys. Rev. B 77, 165107 (2008)
hyb_gga_xc_b3lyp
B3LYP
PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J. Phys. Chem. 98 11623 (1994)
hyb_gga_xc_b3p86
B3P86
Defined through Gaussian implementation
hyb_gga_xc_b3pw91
The original (ACM, B3PW91) hybrid of Becke
AD Becke, J. Chem. Phys. 98, 5648 (1993)
hyb_gga_xc_b97
Becke 97
AD Becke, J. Chem. Phys. 107, 8554 (1997)
hyb_gga_xc_b97_1
Becke 97-1
FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)
hyb_gga_xc_b97_2
Becke 97-2
PJ Wilson, TJ Bradley, and DJ Tozer, J. Chem. Phys. 115, 9233 (2001)
hyb_gga_xc_b97_3
Becke 97-3
TW Keal and DJ Tozer, J. Chem. Phys. 123, 121103 (2005)
hyb_gga_xc_b97_k
Boese-Martin for Kinetics
AD Boese and JML Martin, J. Chem. Phys., Vol. 121, 3405 (2004)
hyb_gga_xc_bhandh
BHandH
AD Becke, J. Chem. Phys., 98 1372-77 (1993)
hyb_gga_xc_bhandhlyp
BHandHLYP
AD Becke, J. Chem. Phys., 98 1372-77 (1993)
hyb_gga_xc_cam_b3lyp
CAM version of B3LYP
T Yanai, DP Tew, NC Handy, Chem. Phys. Lett. 393, 51-57 (2004)
hyb_gga_xc_camy_blyp
CAMY version of BLYP
Y Akinaga, S Ten-no, Chem. Phys. Lett. 462, 348-351 (2008)
hyb_gga_xc_hjs_b88
HJS hybrid screened exchange B88 version
TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)
hyb_gga_xc_hjs_b97x
HJS hybrid screened exchange B97x version
TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)
hyb_gga_xc_hjs_pbe
HJS hybrid screened exchange PBE version
TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)
hyb_gga_xc_hjs_pbe_sol
HJS hybrid screened exchange PBE_SOL version
TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)
hyb_gga_xc_hse03
HSE03
J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003)
J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 124, 219906 (2006)
hyb_gga_xc_hse06
HSE06
J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003)
J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 124, 219906 (2006)
AV Krukau, OA Vydrov, AF Izmaylov, and GE Scuseria, J. Chem. Phys. 125, 224106 (2006)
hyb_gga_xc_mb3lyp_rc04
B3LYP with RC04 LDA
V Tognetti, P Cortona, and C Adamo, Chem. Phys. Lett. 439, 381-385 (2007)
hyb_gga_xc_mpw1k
mPW1K
BJ Lynch, PL Fast, M Harris, DGJ Truhlar, Phys. Chem. A 104, 4811 (2000)
hyb_gga_xc_mpw1pw
mPW1PW
C. Adamo, V. Barone, J. Chem. Phys. 108, 664 (1998)
hyb_gga_xc_mpw3lyp
MPW3LYP
Y Zhao and DGJ Truhlar, Phys. Chem. A 108, 6908-6918 (2004)
hyb_gga_xc_mpw3pw
MPW3PW of Adamo & Barone
C Adamo and V Barone, J. Chem. Phys. 108, 664 (1998)
hyb_gga_xc_mpwlyp1m
MPW with 1 par. for metals/LYP
NE Schultz, Y Zhao, and DG Truhlar, J. Phys. Chem. A 109, 11127-11143 (2005)
hyb_gga_xc_o3lyp
O3LYP
AJ Cohen, NC Handy, Mol. Phys. 99 607 (2001)
hyb_gga_xc_pbe0_13
PBE0-1/3
P Cortona, J. Chem. Phys. 136, 086101 (2012)
hyb_gga_xc_pbeh
PBEH (PBE0)
C Adamo and V Barone, J. Chem. Phys. 110, 6158 (1999)
M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999)
hyb_gga_xc_revb3lyp
Revised B3LYP
L Lua, H Hua, H Houa, B Wang, Comput. Theor. Chem. 1015, 64-71 (2013)
hyb_gga_xc_sb98_1a
SB98 (1a)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
hyb_gga_xc_sb98_1b
SB98 (1b)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
hyb_gga_xc_sb98_1c
SB98 (1c)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
hyb_gga_xc_sb98_2a
SB98 (2a)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
hyb_gga_xc_sb98_2b
SB98 (2b)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
hyb_gga_xc_sb98_2c
SB98 (2c)
HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)
hyb_gga_xc_tuned_cam_b3lyp
CAM version of B3LYP
K Okuno, Y Shigeta, R Kishi, H Miyasaka, M Nakano, J. Photochem. Photobiol., A 235, 29-34 (2012)
hyb_gga_xc_x3lyp
X3LYP
X Xu, WA Goddard, III, PNAS 101, 2673 (2004)