References
- W. Kohn and L.J. Sham, Phys. Rev. 140, A1133–A1138 (1965). doi:10.1103/PhysRev.140.A1133
- D.R. Hartree, The Calculation of Atomic Structures (Wiley, London, 1957).
- W. Thiel, in Semiempirical Methods, edited by J. Grotendorst (John von Neumann Institute, Jülich, 2000), pp. 261–283.
- C.C.J. Roothaan, Rev. Mod. Phys. 23, 69–89 (1951). doi:10.1103/RevModPhys.23.69
- C.C. Roothaan, Rev. Mod. Phys. 32, 179–185 (1960). doi:10.1103/RevModPhys.32.179
- A.D. Rabuck and G.E. Scuseria, J. Chem. Phys. 110, 695–700 (1999). doi:10.1063/1.478177
- E. Cancès, SCF Algorithms for HF Electronic Calculations (Springer, Berlin, Heidelberg, 2000), pp. 17–43.
- P. Pulay, Chem. Phys. Lett. 73, 393–398 (1980). doi:10.1016/0009-2614(80)80396-4
- P. Pulay, J. Comput. Chem. 3, 556–560 (1982). doi:10.1002/(ISSN)1096-987X
- T.P. Hamilton and P. Pulay, J. Chem. Phys. 84, 5728–5734 (1985). doi:10.1063/1.449880
- H. Sellers, Int. J. Quant. Chem. 45, 31–41 (1993). doi:10.1002/(ISSN)1097-461X
- K.N. Kudin, G.E. Scuseria and E. Cancès, J. Chem. Phys. 116, 8255–8261 (2002). doi:10.1063/1.1470195
- G. Karlström, Chem. Phys. Lett. 67, 348–350 (1979). doi:10.1016/0009-2614(79)85175-1
- V.R. Saunders and I.H. Hillier, Int. J. Quant. Chem. 7, 699–705 (1973). doi:10.1002/(ISSN)1097-461X
- G. Vacek, J.K. Perry and J.M. Langlois, Chem. Phys. Lett. 310, 189–194 (1999). doi:10.1016/S0009-2614(99)00722-8
- S. Lehtola, J. Chem. Theory Comput. 15, 1593–1604 (2019). doi:10.1021/acs.jctc.8b01089
- G.B. Bacskay, Chem. Phys. 61, 385–404 (1981). doi:10.1016/0301-0104(81)85156-7
- G.B. Bacskay, Chem. Phys. 65, 383–396 (1982). doi:10.1016/0301-0104(82)85211-7
- R. Fletcher, Practical Methods of Optimization, 2nd ed. (Wiley, New York, 1999).
- 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. Hjertenaes, S. Høst, I.-M. Høyvik, M.F. Iozzi, B. Jansík, H. Jørgen A. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O.B. Lutnaes, J.I. Melo, K.V. Mikkelsen, R.H. Myhre, C. Neiss, C.B. Nielsen, P. Norman, J. Olsen, J. Magnus, 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. Salek, 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, WIREs Comput. Mol. Sci. 4, 269–284 (2014). doi:10.1002/wcms.1172
- B. Helmich-Paris, J. Chem. Phys. 154, 164104 (2021). doi:10.1063/5.0040798
- F. Neese, F. Wennmohs, U. Becker and C. Riplinger, J. Chem. Phys. 152, 224108 (2020). doi:10.1063/5.0004608
- 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.V. 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.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. 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 16 Revision A.03 (Gaussian Inc., Wallingford, CT, 2016).
- T.H. Fischer and J. Almlöf, J. Phys. Chem. 96, 9768–9774 (1992). doi:10.1021/j100203a036
- G. Chaban, M. Schmidt and M. Gordon, Theor. Chem. Acta 97, 88–95 (1997). doi:10.1007/s002140050241
- A.T. Wong and R.J. Harrison, J. Comput. Chem. 16, 1291–1300 (1995). doi:10.1002/(ISSN)1096-987X
- G. Karlström, R. Lindh, P.Å. Malmqvist, B.O. Roos, U. Ryde, V. Veryazov, P.O. Widmark, M. Cossi, B. Schimmelpfennig and P. Neogrady, L. Seijo, Comput. Mat. Sci. 28, 222–239 (2003). doi:10.1016/S0927-0256(03)00109-5
- F. Aquilante, J. Autschbach, R.K. Carlson, L.F. Chibotaru, M.G. Delcey, L. De Vico, I. Fdez Galván, N. Ferré, L.M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C.E. Hoyer, G.L. Manni, H. Lischka, D. Ma, P.Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T.B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D.G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V.P. Vysotskiy, O. Weingart, F. Zapata and R. Lindh, J. Comput. Chem. 37, 506–541 (2016). doi:10.1002/jcc.v37.5
- G.M.J. Barca, C. Bertoni, L. Carrington, D. Datta, N. De Silva, J.E. Deustua, D.G. Fedorov, J.R. Gour, A.O. Gunina, E. Guidez, T. Harville, S. Irle, J. Ivanic, K. Kowalski, S.S. Leang, H. Li, W. Li, J.J. Lutz, I. Magoulas, J. Mato, V. Mironov, H. Nakata, B.Q. Pham, P. Piecuch, D. Poole, S.R. Pruitt, A.P. Rendell, L.B. Roskop, K. Ruedenberg, T. Sattasathuchana, M.W. Schmidt, J. Shen, L. Slipchenko, M. Sosonkina, V. Sundriyal, A. Tiwari, J.L.G. Vallejo, B. Westheimer, M. Wloch, P. Xu, F. Zahariev and M.S. Gordon, J. Chem. Phys. 152 (15), 154102 (2020). doi:10.1063/5.0005188
- E. Aprà, E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J. Van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F.W. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G.N. Chuev, C.J. Cramer, J. Daily, M.J.O. Deegan, T.H. Dunning, M. Dupuis, K.G. Dyall, G.I. Fann, S.A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A.W. Götz, J. Hammond, V. Helms, E.D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B.G. Johnson, H. Jónsson, R.A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R.D. Lins, R.J. Littlefield, A.J. Logsdail, K. Lopata, W. Ma, A.V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J.E. Moore, J.M. Mullin, T. Nakajima, D.R. Nascimento, J.A. Nichols, P.J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R.M. Richard, P. Sadayappan, G.C. Schatz, W.A. Shelton, D.W. Silverstein, D.M.A. Smith, T.A. Soares, D. Song, M. Swart, H.L. Taylor, G.S. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K.D. Vogiatzis, D. Wang, J.H. Weare, M.J. Williamson, T.L. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao and R.J. Harrison, J. Chem. Phys. 152, 184102 (2020). doi:10.1063/5.0004997
- J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews and P.G. Szalay, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package. With contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, S. Blaschke, Y. J. Bomble, S. Burger, O. Christiansen, D. Datta, F. Engel, R. Faber, J. Greiner, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, K. Klein, G.M. Kopper, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. Mück, D.P. O'Neill, T. Nottoli, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see ¡http://www.cfour.de¿, Last accessed 15 November 2020.
- D.A. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.C. Jagau, P.G. Szalay, J. Gauss and J.F. Stanton, J. Chem. Phys. 152, 214108 (2020). doi:10.1063/5.0004837
- N.H.F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683–705 (1977). doi:10.1002/(ISSN)1097-461X
- I. Røeggen and E. Wisløff-Nilssen, Chem. Phys. Lett. 132, 154–160 (1986). doi:10.1016/0009-2614(86)80099-9
- I. Røeggen and T. Johansen, J. Chem. Phys. 128, 194107 (2008). doi:10.1063/1.2925269
- H. Koch, A. Sánchez De Méras and T.B. Pedersen, J. Chem. Phys. 118, 9481–9484 (2003). doi:10.1063/1.1578621
- F. Weigend, M. Kattannek and R. Ahlrichs, J. Chem. Phys. 130, 164106 (2009). doi:10.1063/1.3116103
- F. Aquilante, L. Boman, J. Boström, H. Koch, R. Lindh, A.S. de Merás and T.B. Pedersen, in Cholesky Decomposition Techniques in Electronic Structure Theory, edited by R. Zalesny, M.G. Papadopoulos, P.G. Mezey, J. Leszczynski (Springer, Dordrecht, 2011), Vol. 13, pp. 301–343.
- S.D. Folkestad, E.F. Kjønstad and H. Koch, J. Chem. Phys. 150, 194112 (2019). doi:10.1063/1.5083802
- T. Nottoli, J. Gauss and F. Lipparini, J. Chem. Theory Comput. (2021). submitted.
- S. Burger, F. Lipparini, J. Gauss and S. Stopkowicz, J. Chem. Phys. 155, 074105 (2021). doi:10.1063/5.0059633
- H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204–1214 (1984). doi:10.1063/1.446797
- H.J.Aa. Jensen and H. Ågren, Chem. Phys. 104, 229–250 (1986). doi:10.1016/0301-0104(86)80169-0
- D. Thouless, Nucl. Phys. 21, 225–232 (1960). doi:10.1016/0029-5582(60)90048-1
- F. Aquilante, T.B. Pedersen and R. Lindh, J. Chem. Phys. 126, 194106 (2007). doi:10.1063/1.2736701
- G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders and T. Ziegler, J. Comput. Chem. 22, 931–967 (2001). doi:10.1002/jcc.1056
- R.A. Kendall, T.H. Dunning and R.J. Harrison, J. Chem. Phys. 96, 6796–6806 (1992). doi:10.1063/1.462569
- T.H. Dunning, Jr., J. Chem. Phys. 90, 1007–1023 (1989). doi:10.1063/1.456153
- J. Binkley, J.A. Pople and P.A. Dobosh, Mol. Phys. 28, 1423–1429 (1974). doi:10.1080/00268977400102701
- A.R. Groenhof, M. Swart, A.W. Ehlers and K. Lammertsma, J. Phys. Chem. A 109, 3411–3417 (2005). doi:10.1021/jp0441442
- X. Feng, E. Epifanovsky, J. Gauss and A.I. Krylov, J. Chem. Phys. 151, 014110 (2019). doi:10.1063/1.5100022
- A.D. Becke, J. Chem. Phys. 98, 1372–1377 (1993). doi:10.1063/1.464304
- W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257–2261 (1972). doi:10.1063/1.1677527
- T. Tsuchimochi and G.E. Scuseria, J. Chem. Phys. 133, 141102 (2010). doi:10.1063/1.3503173
- T. Tsuchimochi and G.E. Scuseria, J. Chem. Phys. 134, 064101 (2011). doi:10.1063/1.3549134