References
- A.T.B. Gilbert, N.A. Besley and P.M.W. Gill, J. Phys. Chem. A 112, 13164 (2008). doi:10.1021/jp801738f
- P.S. Bagus, Phys. Rev. 139, A619 (1965). doi:10.1103/PhysRev.139.A619
- H. Hsu, E.R. Davidson and R.M. Pitzer, J. Chem. Phys. 65, 609 (1976). doi:10.1063/1.433118
- T. Ziegler, A. Rauk and E.J. Baerends, Theor. Chim. Acta 43, 261 (1977). doi:10.1007/BF00551551
- J. Lee, D.W. Small and M. Head-Gordon, J. Chem. Phys. 151, 214103 (2019). doi:10.1063/1.5128795
- T. Northey, J. Norell, A.E.A. Fouda, N.A. Besley, M. Odelius and T.J. Penfold, Phys. Chem. Chem. Phys. 22, 2667 (2020). doi:10.1039/C9CP03019K
- A. Bhattacherjee, C.D. Pemmaraju, K. Schnorr, A.R. Attar and S.R. Leone, J. Am. Chem. Soc. 139, 16576 (2017). doi:10.1021/jacs.7b07532
- A. Foerster and N.A. Besley, Chem. Phys. Lett. 757, 137860 (2020). doi:10.1016/j.cplett.2020.137860
- Y. Zhang, S. Mukamel, M. Khalil and N. Govind, J. Chem. Theory Comput. 11, 5804 (2015). doi:10.1021/acs.jctc.5b00763
- A.A.E. Fouda and N.A. Besley, J. Comput. Chem. 41, 1081 (2020). doi:10.1002/jcc.v41.11
- J.L. Mason, H. Harb, A.A. Taka, C.D. Huizenga, H.H. Corzo, H.P. Hratchian and C.C. Jarrold, J. Phys. Chem. A 125, 9892 (2021). doi:10.1021/acs.jpca.1c07818
- J.L. Mason, H. Harb, A.A. Taka, A.J. McMahon, C.D. Huizenga, H. Corzo, H.P. Hratchian and C.C. Jarrold, J. Phys. Chem. A 125, 857 (2021). doi:10.1021/acs.jpca.0c11002
- L.E. Daga and L. Maschio, J. Chem. Theory Comput. 17, 6073 (2021). doi:10.1021/acs.jctc.1c00427
- A.A. Taka, H. Corzo, A. Pribram-Jones and H. Hratchian, ChemRxiv (2022), doi:10.26434/chemrxiv-2021-cch5r-v2
- G.M.J. Barca, A.T.B. Gilbert and P.M.W. Gill, J. Chem. Phys. 141, 111104 (2014). doi:10.1063/1.4896182
- K.J. Oosterbaan, A.F. White and M. Head-Gordon, J. Chem. Theory Comput. 15, 2966 (2019). doi:10.1021/acs.jctc.8b01259
- J. Nite and C.A. Jiménez-Hoyos, J. Chem. Theory Comput. 15, 5343 (2019). doi:10.1021/acs.jctc.9b00579
- K.J. Oosterbaan, A.F. White, D. Hait and M. Head-Gordon, Phys. Chem. Chem. Phys. 22, 8182 (2020). doi:10.1039/C9CP06592J
- L.N. Tran, J.A.R. Shea and E. Neuscamman, J. Chem. Theory Comput. 15, 4790 (2019). doi:10.1021/acs.jctc.9b00351
- G.M.J. Barca, A.T.B. Gilbert and P.M.W. Gill, J. Chem. Theory Comput. 14, 1501 (2018). doi:10.1021/acs.jctc.7b00994
- H.H. Corzo, A.A. Taka, A. Pribram-Jones and H.P. Hratchian, J. Comput. Chem. 43, 382 (2021). doi:10.1002/jcc.v43.6
- K. Carter-Fenk and J.M. Herbert, J. Chem. Theory Comput. 16, 5067 (2020). doi:10.1021/acs.jctc.0c00502
- G. Levi, A.V. Ivanov and H. Jónsson, Faraday Discuss 224, 448 (2020). doi:10.1039/D0FD00064G
- D. Hait and M. Head-Gordon, J. Chem. Theory Comput. 16, 1699 (2020). doi:10.1021/acs.jctc.9b01127
- E.I. Tellgren, A. Soncini and T. Helgaker, J. Chem. Phys. 129, 154114 (2008). doi:10.1063/1.2996525
- E.I. Tellgren, S.S. Reine and T. Helgaker, Phys. Chem. Chem. Phys. 14, 9492 (2012). doi:10.1039/c2cp40965h
- E.I. Tellgren, S. Kvaal, E. Sagvolden, U. Ekström, A.M. Teale and T. Helgaker, Phys. Rev. A 86, 062506 (2012). doi:10.1103/PhysRevA.86.062506
- K.K. Lange, E.I. Tellgren, M.R. Hoffmann and T. Helgaker, Science 337, 327 (2012). doi:10.1126/science.1219703
- E.I. Tellgren, A.M. Teale, J.W. Furness, K.K. Lange, U. Ekström and T. Helgaker, J. Chem. Phys. 140, 034101 (2014). doi:10.1063/1.4861427
- J.W. Furness, J. Verbeke, E.I. Tellgren, S. Stopkowicz, U. Ekström, T. Helgaker and A.M. Teale, J. Chem. Theory Comput. 11, 4169 (2015). doi:10.1021/acs.jctc.5b00535
- R.D. Reynolds and T. Shiozaki, Phys. Chem. Chem. Phys. 17, 14280 (2015). doi:10.1039/C4CP04027A
- S. Stopkowicz, J. Gauss, K.K. Lange, E.I. Tellgren and T. Helgaker, J. Chem. Phys. 143, 074110 (2015). doi:10.1063/1.4928056
- T.J.P. Irons, J. Zemen and A.M. Teale, J. Chem. Theory Comput. 13, 3636 (2017). doi:10.1021/acs.jctc.7b00540
- T.J.P. Irons, L. Spence, G. David, B.T. Speake, T. Helgaker and A.M. Teale, J. Phys. Chem. A 124, 1321 (2020). doi:10.1021/acs.jpca.9b10833
- F. Hampe and S. Stopkowicz, J. Chem. Phys. 146, 154105 (2017). doi:10.1063/1.4979624
- T.J.P. Irons, G. David and A.M. Teale, J. Chem. Theory Comput. 17, 2166 (2021). doi:10.1021/acs.jctc.0c01297
- M. Wibowo, T.J.P. Irons and A.M. Teale, J. Chem. Theory Comput. 17, 2137 (2021). doi:10.1021/acs.jctc.0c01269
- G. David, T.J.P. Irons, A.E.A. Fouda, J.W. Furness and A.M. Teale, J. Chem. Theory Comput. 17, 5492 (2021). doi:10.1021/acs.jctc.1c00236
- F. London, J. Phys. Radium 8, 397 (1937). doi:10.1051/jphysrad:01937008010039700
- LONDON, A Quantum Chemistry Program for Plane–Wave/GTO Hybrid Basis Sets and Finite Magnetic Field Calculations <londonprogram.org>.
- T. Shiozaki, WIREs Computational Molecular Science 8, e1331 (2017). doi:10.1002/wcms.1331.
- D.B. Williams-Young, A. Petrone, S. Sun, T.F. Stetina, P. Lestrange, C.E. Hoyer, D.R. Nascimento, L. Koulias, A. Wildman, J. Kasper, J.J. Goings, F. Ding, A.E. DePrince, E.F. Valeev and X. Li, WIREs Comput. Mol. Sci. 10, e1436 (2019). doi:10.1002/wcms.1436.
- S.G. Balasubramani, G.P. Chen, S. Coriani, M. Diedenhofen, M.S. Frank, Y.J. Franzke, F. Furche, R. Grotjahn, M.E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A.M. Khah, S.K. Khani, T. Müller, F. Mack, B.D. Nguyen, S.M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D.P. Tew, C. van Wüllen, V.K. Voora, F. Weigend, A. Wodyński and J.M. Yu, J. Chem. Phys. 152, 184107 (2020). doi:10.1063/5.0004635
- 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. Asthana, 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, M.-P. Kitsaras, K. Klein, G.M. Kopper, W.J. Lauderdale, F. Lipparini, J. Liu, T. Metzroth, L.A. Mück, D.P. O'Neill, T. Nottoli, J. Oswald, 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, C. Zhang, X. Zheng, 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 <https://www.cfour.de>.
- Quantum Chemical Utility Enabling Magnetic-Field Dependent Investigations Benefitting from Rigorous Electron-Correlation Treatment (2022). <https://www.qcumbre.org/>.
- QUEST, a Rapid Development Platform for QUantum Electronic Structure Techniques (2022). <https://quest.codes>.
- A. Pausch and W. Klopper, Mol. Phys. 118, e1736675 (2020). doi:10.1080/00268976.2020.1736675
- S. Blaschke and S. Stopkowicz, J. Chem. Phys. 156, 044115 (2022). doi:10.1063/5.0076588
- C. Holzer, A.M. Teale, F. Hampe, S. Stopkowicz, T. Helgaker and W. Klopper, J. Chem. Phys. 150, 214112 (2019). doi:10.1063/1.5093396
- G. Vignale and M. Rasolt, Phys. Rev. Lett. 59, 2360 (1987). doi:10.1103/PhysRevLett.59.2360
- G. Vignale and M. Rasolt, Phys. Rev. B 37, 10685 (1988). doi:10.1103/PhysRevB.37.10685
- E.H. Lieb, Int. J. Quantum Chem. 24, 243 (1983). doi:10.1002/(ISSN)1097-461X
- S. Kvaal, A. Laestadius, E. Tellgren and T. Helgaker, J. Phys. Chem. Lett. 12, 1421 (2021). doi:10.1021/acs.jpclett.0c03422
- A.M. Lee, N.C. Handy and S.M. Colwell, J. Chem. Phys. 103, 10095 (1995). doi:10.1063/1.469912
- W. Zhu and S.B. Trickey, J. Chem. Phys. 125, 094317 (2006). doi:10.1063/1.2222353
- J. Sun, A. Ruzsinszky and J.P. Perdew, Phys. Rev. Lett. 115, 036402 (2015). doi:10.1103/PhysRevLett.115.036402.
- J.W. Furness, A.D. Kaplan, J. Ning, J.P. Perdew and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020). doi:10.1021/acs.jpclett.0c02405
- J.F. Dobson, J. Chem. Phys. 98, 8870 (1993). doi:10.1063/1.464444
- A.D. Becke, Can. J. Chem. 74, 995 (1996). doi:10.1139/v96-110
- J.E. Bates and F. Furche, J. Chem. Phys. 137, 164105 (2012). doi:10.1063/1.4759080
- A.P. Bartók and J.R. Yates, J. Chem. Phys. 150, 161101 (2019). doi:10.1063/1.5094646
- M. Bursch, H. Neugebauer, S. Ehlert and S. Grimme, J. Chem. Phys. 156, 134105 (2022). doi:10.1063/5.0086040
- N.A. Besley, A.T.B. Gilbert and P.M.W Gill, J. Chem. Phys. 130, 124308 (2009). doi:10.1063/1.3092928
- K. Yamaguchi, F. Jensen, A. Dorigo and K. Houk, Chem. Phys. Lett. 149, 537 (1988). doi:10.1016/0009-2614(88)80378-6
- D. Hait and M. Head-Gordon, J. Phys. Chem. Lett. 12, 4517 (2021). doi:10.1021/acs.jpclett.1c00744
- P. Pulay, Chem. Phys. Lett. 73, 393 (1980). doi:10.1016/0009-2614(80)80396-4
- P. Pulay, J. Comput. Chem. 3, 556 (1982). doi:10.1002/(ISSN)1096-987X
- A.J. Ceulemans, Group Theory Applied to Chemistry (Springer, Dordrecht, 2013).
- A. Pausch, M. Gebele and W. Klopper, J. Chem. Phys. 155, 201101 (2021). doi:10.1063/5.0069859
- R.R. Birss, Symmetry and Magnetism (North-Holland Pub Co, Amsterdam, 1966).
- P. Lazzeretti, M. Malagoli and R. Zanasi, in Nuclear Magnetic Shieldings and Molecular Structure, edited by J.A. Tossell (Springer Science+Business Media, B.V., Maryland, 1993), p. 163.
- S. Pelloni and P. Lazzeretti, Int. J. Quantum Chem. 111, 356 (2011). doi:10.1002/qua.22658
- C.J. Bradley and B.L. Davies, Rev. Mod. Phys. 40, 359 (1968). doi:10.1103/RevModPhys.40.359
- E. Wigner, Group Theory and Its Application to the Quantum Mechanics of Atomic Spectra (Academic Press, London, 1959), p. 386.
- A.P. Cracknell, Prog. Theor. Phys. 35, 196 (1966). doi:10.1143/PTP.35.196
- J.D. Dixon, Numer. Math. 10, 446 (1967). doi:10.1007/BF02162877
- L.C. Grove, Groups and Characters (John Wiley & Sons Inc, New York, USA, 1997).
- B.C. Huynh and A.J.W. Thom, J. Chem. Theory Comput. 16, 904 (2020). doi:10.1021/acs.jctc.9b00900
- C.M. Hadad, J.B. Foresman and K.B. Wiberg, J. Phys. Chem. 97, 4293 (1993). doi:10.1021/j100119a010
- A. Kubo, J. Phys. Chem. A 111, 5572 (2007). doi:10.1021/jp070809z
- T. Oka, Philos. Trans. R. Soc. A 370, 4991 (2012). doi:10.1098/rsta.2012.0243.
- K. Kawaoka and R.F. Borkman, J. Chem. Phys. 54, 4234 (1971). doi:10.1063/1.1674665
- R. Al-Saadon, T. Shiozaki and G. Knizia, J. Phys. Chem. A 123 (14), 3223 (2019). doi:10.1021/acs.jpca.9b01134
- W. Humphrey, A. Dalke and K. Schulten, J. Mol. Graph. 14, 33 (1996). doi:10.1016/0263-7855(96)00018-5
- A.D. Walsh, J. Chem. Soc. 2260 (1953). doi:10.1039/jr9530002260
- I.B. Bersuker, in The Jahn–Teller Effect – Fundamentals and Implications for Physics and Chemistry, edited by Horst Köppel, David R. Yarkony and Heinz Barentzen (Springer, Heidelberg, 2009), pp. 3–23.