References
- J. Sun, A. Ruzsinszky, and J.P. Perdew, Phys. Rev. Lett. 115, 036402 (2015). doi:10.1103/PhysRevLett.115.036402
- P. Hohenberg and W. Kohn, Phys. Rev. 136(3B), B864 (1964). doi:10.1103/PhysRev.136.B864
- W. Kohn and L.J. Sham, Phys. Rev. 140(4A), A1133 (1965). doi:10.1103/PhysRev.140.A1133
- M. Bokdam, J. Lahnsteiner, B. Ramberger, T. Schäfer, and G. Kresse, Phys. Rev. Lett. 119, 145501 (2017). doi:10.1103/PhysRevLett.119.145501
- B.J. Kennedy, Q. Zhou, S. Zhao, F. Jia, W. Ren, and K.S. Knight, Phys. Rev. B 96, 214105 (2017). doi:10.1103/PhysRevB.96.214105
- I. Kylänpää, J. Balachandran, P. Ganesh, O. Heinonen, P.R.C. Kent, and J.T. Krogel, Phys. Rev. Mater. 1, 065408 (2017).
- Y. Yao and Y. Kanai, J. Chem. Phys. 146(22), 224105 (2017). doi:10.1063/1.4984939
- Y. Zhang, J. Sun, J.P. Perdew, and X. Wu, Phys. Rev. B 96, 035143 (2017). doi:10.1103/PhysRevB.96.035143
- J.G. Brandenburg, J.E. Bates, J. Sun, and J.P. Perdew, Phys. Rev. B 94, 115144 (2016). doi:10.1103/PhysRevB.94.115144
- J. Sun, R.C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M.L. Klein, and J.P. Perdew, Nat. Chem. 8, 831 (2016). doi:10.1038/nchem.2535
- L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, and S. Grimme, Phys. Chem. Chem. Phys. 19, 32184 (2017). doi:10.1039/C7CP04913G
- N. Mardirossian and M. Head-Gordon, Mol. Phys. 115(19), 2315 (2017). doi:10.1080/00268976.2017.1333644
- K. Hui and J.D. Chai, J. Chem. Phys. 144(4), 044114 (2016). doi:10.1063/1.4940734
- E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52(12), 997 (1984). doi:10.1103/PhysRevLett.52.997
- M.E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by D.P. Chong (World Scientific, Singapore, 1995), pp. 155–192. doi:10.1142/RACC
- R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256 (4–5), 454 (1996). doi:10.1016/0009-2614(96)00440-X
- S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314(3–4), 291 (1999). doi:10.1016/S0009-2614(99)01149-5
- M.E. Casida, F. Gutierrez, J. Guan, F.X. Gadea, D. Salahub, and J.P. Daudey, J. Chem. Phys. 113(17), 7062 (2000). doi:10.1063/1.1313558
- F. Cordova, L.J. Doriol, A. Ipatov, M.E. Casida, C. Filippi, and A. Vela, J. Chem. Phys. 127(16), 164111 (2007). doi:10.1063/1.2786997
- O.B. Lutnæs, T. Helgaker, and M. Jaszuński, Mol. Phys. 108(19), 2579 (2010).
- M.J.G. Peach, M.J. Williamson, and D.J. Tozer, J. Chem. Theory Comput. 7(11), 3578 (2011). doi:10.1021/ct200651r
- M.J.G. Peach and D.J. Tozer, J. Phys. Chem. A 116(39), 9783 (2012). doi:10.1021/jp308662x
- M.J.G. Peach, N. Warner, and D.J. Tozer, Mol. Phys. 111(9–11), 1271 (2013). doi:10.1080/00268976.2013.777481
- J. Čížek and J. Paldus, J. Chem. Phys. 47(10), 3976 (1967).
- R. Seeger and J.A. Pople, J. Chem. Phys. 66(7), 3045 (1977). doi:10.1063/1.434318
- R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104(22), 9047 (1996). doi:10.1063/1.471637
- C.P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105(2), 451 (2001). doi:10.1021/jp0024367
- S. Grimme and F. Neese, J. Chem. Phys. 127(15), 154116 (2007). doi:10.1063/1.2772854
- Y.L. Wang and G.S. Wu, Int. J. Quantum Chem. 108(3), 430 (2008). doi:10.1002/qua.21510
- C. Adamo and D. Jacquemin, Chem. Soc. Rev. 42, 845 (2013). doi:10.1039/C2CS35394F
- A.D. Laurent and D. Jacquemin, Int. J. Quantum Chem. 113(17), 2019 (2013). doi:10.1002/qua.24438
- D. Jacquemin, I. Duchemin, A. Blondel, and X. Blase, J. Chem. Theory Comput. 13(2), 767 (2017). doi:10.1021/acs.jctc.6b01169
- I. Tamm, J. Phys. (USSR) 9, 449 (1945).
- S.M. Dancoff, Phys. Rev. 78(4), 382 (1950). doi:10.1103/PhysRev.78.382
- J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77(18), 3865 (1996). doi:10.1103/PhysRevLett.77.3865
- A.D. Becke, Phys. Rev. A 38(6), 3098 (1988). doi:10.1103/PhysRevA.38.3098
- A.D. Becke, J. Chem. Phys. 98(7), 5648 (1993). doi:10.1063/1.464913
- S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58(8), 1200 (1980). doi:10.1139/p80-159
- C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37(2), 785 (1988). doi:10.1103/PhysRevB.37.785
- P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch, J. Phys. Chem. 98(45), 11623 (1994). doi:10.1021/j100096a001
- Y. Shao, Z. Gan, E. Epifanovsky et al., Mol. Phys. 113(2), 184 (2015). doi:10.1080/00268976.2014.952696
- K. Aidas, C. Angeli, K.L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E.K. Dalskov, U. Ekström, T. Enevoldsen, J.J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hättig, H. Heiberg, T. Helgaker, A.C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I.M. Høyvik, M.F. Iozzi, B. Jansík, H.J.A. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjærgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O.B. Lutnæs, J.I. Melo, K.V. Mikkelsen, R.H. Myhre, C. Neiss, C.B. Nielsen, P. Norman, J. Olsen, J.M.H. Olsen, A. Osted, M.J. Packer, F. Pawlowski, T.B. Pedersen, P.F. Provasi, S. Reine, Z. Rinkevicius, T.A. Ruden, K. Ruud, V.V. Rybkin, P. Sałek, C.C.M. Samson, A.S. de Merás, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. Sneskov, A.H. Steindal, K.O. Sylvester-Hvid, P.R. Taylor, A.M. Teale, E.I. Tellgren, D.P. Tew, A.J. Thorvaldsen, L. Thøgersen, O. Vahtras, M.A. Watson, D.J.D. Wilson, M. Ziolkowski, and H. Ågren, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4(3), 269 (2014). doi:10.1002/wcms.1172
- Dalton, a molecular electronic structure program, Release Dalton2015 2015. ( accessed Jan 2018). <http://daltonprogram.org>.
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, and D.J. Fox, Gaussian 09 Revision E.01 2016 (Gaussian Inc., Wallingford, CT, 2016).
- F. Zahariev, S.S. Leang, and M.S. Gordon, J. Chem. Phys. 138(24), 244108 (2013). doi:10.1063/1.4811270
- T.H. Dunning, Jr,J. Chem. Phys. 90(2), 1007 (1989). doi:10.1063/1.456153
- R.A. Kendall, T.H. Dunning, Jr, and R.J. Harrison, J. Chem. Phys. 96(9), 6796 (1992). doi:10.1063/1.462569
- O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103(17), 7429 (1995). doi:10.1063/1.470315
- H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, and T. Helgaker, J. Chem. Phys. 106(5), 1808 (1997). doi:10.1063/1.473322
- M. Schreiber, M.R. Silva-Junior, S.P.A. Sauer, and W. Thiel, J. Chem. Phys. 128(13), 134110 (2008). doi:10.1063/1.2889385
- K. Andersson, P.Å. Malmqvist, B.O. Roos, A.J. Sadlej, and K. Wolinski, J. Phys. Chem. 94(14), 5483 (1990). doi:10.1021/j100377a012
- K. Andersson, P.Å. Malmqvist, and B.O. Roos, J. Chem. Phys. 96(2), 1218 (1992). doi:10.1063/1.462209
- M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer, and W. Thiel, J. Chem. Phys. 129(10), 104103 (2008). doi:10.1063/1.2973541
- M.R. Silva-Junior, S.P.A. Sauer, M. Schreiber, and W. Thiel, Mol. Phys. 108(3), 453 (2010). doi:10.1080/00268970903549047
- M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer, and W. Thiel, J. Chem. Phys. 133(17), 174318 (2010). doi:10.1063/1.3499598
- M.J.G. Peach, P. Benfield, T. Helgaker, and D.J. Tozer, J. Chem. Phys. 128(4), 044118 (2008). doi:10.1063/1.2831900
- T. Yanai, D.P. Tew, and N.C. Handy, Chem. Phys. Lett. 393(1–3), 51 (2004). doi:10.1016/j.cplett.2004.06.011
- H. Koch and P. Jørgensen, J. Chem. Phys. 93(5), 3333 (1990). doi:10.1063/1.458814
- J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98(9), 7029 (1993). doi:10.1063/1.464746
- M. Parac and S. Grimme, Chem. Phys. 292(1), 11 (2003). doi:10.1016/S0301-0104(03)00250-7
- S. Hirata, S. Ivanov, I. Grabowski, and R.J. Bartlett, J. Chem. Phys. 116(15), 6468 (2002). doi:10.1063/1.1460869
- A. Dreuw, J.L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119(6), 2943 (2003). doi:10.1063/1.1590951
- D.J. Tozer, R.D. Amos, N.C. Handy, B.O. Roos, and L. Serrano-Andrés, Mol. Phys. 97(7), 859 (1999). doi:10.1080/00268979909482888
- M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, J. Chem. Phys. 108(11), 4439 (1998). doi:10.1063/1.475855
- D.J. Tozer and N.C. Handy, J. Chem. Phys. 109(23), 10180 (1998). doi:10.1063/1.477711
- C.A. Coulson and I. Fischer, Philos. Mag. 40(303), 386 (1949). doi:10.1080/14786444908521726