References
- P.-F. Loos, A. Scemama and D. Jacquemin, J. Phys. Chem. Lett. 11, 2374–2383 (2020). doi:10.1021/acs.jpclett.0c00014
- S.I. Bokarev and O. Kühn, WIREs Comput. Mol. Sci. 10, e1433 (2019). doi:10.1002/wcms.1433
- R. Izsák, WIREs Comput. Mol. Sci. 10, e1445 (2019). doi:10.1002/wcms.1445
- N.V. Alov, J. Anal. Chem. 60, 297–300 (2005). doi:10.1007/s10809-005-0087-9
- C.S. Fadley, J. Electron. Spectros. Relat. Phenomena. 178-179, 2–32 (2010). doi:10.1016/j.elspec.2010.01.006
- J. Doucet and J. Baruchel, Contrôle non destructif: Rayonnement synchrotron et applications, 1–30 (2011). doi:10.51257/a-v3-p2700
- M.-E. Couprie, J. Electron. Spectros. Relat. Phenomena. 196, 3–13 (2014). doi:10.1016/j.elspec.2013.12.007
- U. Bergmann, V. Yachandra and J. Yano, editors, X-Ray Free Electron Lasers: Applications in Materials, Chemistry and Biology, Energy and Environment Series No. 18, (Royal Society of Chemistry, 2017).
- L. Young, K. Ueda, M. Gühr, P.H. Bucksbaum, M. Simon, S. Mukamel, N. Rohringer, K.C. Prince, C. Masciovecchio, M. Meyer, A. Rudenko, D. Rolles, C. Bostedt, M. Fuchs, D.A. Reis, R. Santra, H. Kapteyn, M. Murnane, H. Ibrahim, F. Légaré, M. Vrakking, M. Isinger, D. Kroon, M. Gisselbrecht, A. L'Huillier, H.J. Wörner and S.R. Leone, J. Phys. B: At. Mol. Opt. Phys. 51, 032003 (2018). doi:10.1088/1361-6455/aa9735
- F. Gunzer, S. Krüger and J. Grotemeyer, Mass. Spectrom. Rev. 38, 202–217 (2018). doi:10.1002/mas.21579
- J.C. Rienstra-Kiracofe, G.S. Tschumper, H.F. Schaefer, S. Nandi and G.B. Ellison, Chem. Rev. 102, 231–282 (2002). doi:10.1021/cr990044u
- R.M. Richard, M.S. Marshall, O. Dolgounitcheva, J.V. Ortiz, J.-L. Brédas, N. Marom and C.D. Sherrill, J. Chem. Theory. Comput. 12, 595–604 (2016). doi:10.1021/acs.jctc.5b00875
- D. Chakraborty and D. Nandi, Phys. Rev. A 102, 052801 (2020). doi:10.1103/physreva.102.052801
- G. Grell, S.I. Bokarev, B. Winter, R. Seidel, E.F. Aziz, S.G. Aziz and O. Kühn, J. Chem. Phys. 143, 074104 (2015). doi:10.1063/1.4928511
- M. Lundberg and M.G. Delceyin Transition Metals in Coordination Environments (Springer International Publishing, 2019), pp. 185–217.
- D. Maganas, J.K. Kowalska, M. Nooijen, S. DeBeer and F. Neese, J. Chem. Phys. 150, 104106 (2019). doi:10.1063/1.5051613
- J. Brabec, K. Bhaskaran-Nair, N. Govind, J. Pittner and K. Kowalski, J. Chem. Phys. 137, 171101 (2012). doi:10.1063/1.4764355
- S. Sen, A. Shee and D. Mukherjee, Mol. Phys. 111, 2625–2639 (2013). doi:10.1080/00268976.2013.802384
- A.K. Dutta, J. Gupta, N. Vaval and S. Pal, J. Chem. Theory. Comput. 10, 3656–3668 (2014). doi:10.1021/ct500285e
- A. Dreuw and M. Wormit, Wiley Interdiscip. Rev. Comput. Mol. Sci. 5, 82–95 (2014). doi:10.1002/wcms.1206
- J. Wenzel, M. Wormit and A. Dreuw, J. Comput. Chem. 35, 1900–1915 (2014). doi:10.1002/jcc.23703
- I.M. Mazin and A.Y. Sokolov, J. Chem. Theory. Comput. 19, 4991–5006 (2023). doi:10.1021/acs.jctc.3c00477
- N.A. Besley, Acc. Chem. Res. 53, 1306–1315 (2020). doi:10.1021/acs.accounts.0c00171
- N.A. Besley, WIREs Comput. Mol. Sci. 11, e1527 (2021). doi:10.1002/wcms.1527
- B. Brena and Y. Luo, Radiat. Phys. Chem. 75, 1578–1581 (2006). doi:10.1016/j.radphyschem.2005.07.017
- A.E.A. Fouda and N.A. Besley, Theor. Chem. Acc. 137, 1–11 (2017). doi:10.1007/s00214-017-2181-0
- M.D. Santis, V. Vallet and A.S.P. Gomes, Front. Chem. 10, 823246 (2022). doi:10.3389/fchem.2022.823246
- H. Koch, H.J.A. Jensen, P. Jørgensen and T. Helgaker, J. Chem. Phys. 93, 3345–3350 (1990). doi:10.1063/1.458815
- S. Coriani and H. Koch, J. Chem. Phys. 143, 181103 (2015). doi:10.1063/1.4935712
- R.J. Bartlett and M. Musiał, Rev. Mod. Phys. 79, 291–352 (2007). doi:10.1103/revmodphys.79.291
- S. Coriani, O. Christiansen, T. Fransson and P. Norman, Phys. Rev. A 85, 022507 (2012). doi:10.1103/PhysRevA.85.022507
- A. Sadybekov and A.I. Krylov, J. Chem. Phys. 147, 014107 (2017). doi:10.1063/1.4990564
- M.L. Vidal, X. Feng, E. Epifanovsky, A.I. Krylov and S. Coriani, J. Chem. Theory Comput. 15, 3117–3133 (2019). doi:10.1021/acs.jctc.9b00039
- B. Peng, P.J. Lestrange, J.J. Goings, M. Caricato and X. Li, J. Chem. Theory Comput. 11, 4146 (2015). doi:10.1021/acs.jctc.5b00459
- Y.C. Park, A. Perera and R.J. Bartlett, J. Chem. Phys. 151, 164117 (2019). doi:10.1063/1.5117841
- D.A. Matthews, Mol. Phys. 118, e1771448 (2020). doi:10.1080/00268976.2020.1771448
- M. Musial and R.J. Bartlett, J. Chem. Phys. 129, 134105 (2008). doi:10.1063/1.2982788
- A. Shee, T. Saue, L. Visscher and A.S.P. Gomes, J. Chem. Phys. 149, 174113 (2018). doi:10.1063/1.5053846
- M. Musial and R.J. Bartlett, Chem. Phys. Lett. 457, 267–270 (2008). doi:10.1016/j.cplett.2008.04.004
- F. Réal, A.S.P. Gomes, L. Visscher, V. Vallet and E. Eliav, J. Phys. Chem. A 113, 12504–12511 (2009). doi:10.1021/jp903758c
- P.S. Bagus, Phys. Rev. 139, A619–A634 (1965). doi:10.1103/physrev.139.a619
- P.S. Bagus, F. Illas, G. Pacchioni and F. Parmigiani, J. Electron. Spectros. Relat. Phenomena. 100, 215–236 (1999). doi:10.1016/s0368-2048(99)00048-1
- A. Naves de Brito, N. Correia, S. Svensson and H. Ågren, J. Chem. Phys. 95, 2965–2974 (1991). doi:10.1063/1.460898
- J. Shim, M. Klobukowski, M. Barysz and J. Leszczynski, Phys. Chem. Chem. Phys. 13, 5703 (2011). doi:10.1039/c0cp01591a
- C. South, A. Shee, D. Mukherjee, A.K. Wilson and T. Saue, Phys. Chem. Chem. Phys. 18, 21010–21023 (2016). doi:10.1039/c6cp00262e
- N.A. Besley, A.T.B. Gilbert and P.M.W. Gill, J. Chem. Phys. 130, 124308 (2009). doi:10.1063/1.3092928
- N. Pueyo Bellafont, P.S. Bagus and F. Illas, J. Chem. Phys. 142, 214102 (2015). doi:10.1063/1.4921823
- Y. Takahata and D.P. Chong, J. Electron. Spectros. Relat. Phenomena 185, 475–485 (2012). doi:10.1016/j.elspec.2012.09.015
- J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104–6105 (1990). doi:10.1063/1.459002
- X. Zheng and L. Cheng, J. Chem. Theory. Comput. 15, 4945–4955 (2019). doi:10.1021/acs.jctc.9b00568
- M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102, 3629–3647 (1995). doi:10.1063/1.468592
- J.J. Goings, M. Caricato, M.J. Frisch and X. Li, J. Chem. Phys. 141, 164116 (2014). doi:10.1063/1.4898709
- A.K. Dutta, J. Gupta, H. Pathak, N. Vaval and S. Pal, J. Chem. Theory. Comput. 10, 1923–1933 (2014). doi:10.1021/ct4009409
- A.K. Dutta, N. Vaval and S. Pal, Int. J. Quantum. Chem. 118, e25594 (2018). doi:10.1002/qua.25594
- M. Nooijen and J.G. Snijders, J. Chem. Phys. 102, 1681–1688 (1995). doi:10.1063/1.468900
- J.F. Stanton and J. Gauss, J. Chem. Phys. 103, 1064–1076 (1995). doi:10.1063/1.469817
- S.R. Gwaltney, M. Nooijen and R.J. Bartlett, Chem. Phys. Lett. 248, 189–198 (1996). doi:10.1016/0009-2614(95)01329-6
- M. Nooijen, S.A. Perera and R.J. Bartlett, Chem. Phys. Lett. 266, 456–464 (1997). doi:10.1016/s0009-2614(97)00048-1
- O. Christiansen, H. Koch and P. Jørgensen, J. Chem. Phys. 103, 7429–7441 (1995). doi:10.1063/1.470315
- H. Koch, O. Christiansen, P. Jørgensen, A.M.S. de Merás and T. Helgaker, J. Chem. Phys. 106, 1808–1818 (1997). doi:10.1063/1.473322
- O. Christiansen, H. Koch and P. Jørgensen, Chem. Phys. Lett. 243, 409–418 (1995). doi:10.1016/0009-2614(95)00841-q
- A. Tajti and P.G. Szalay, J. Chem. Theory. Comput. 12, 5477–5482 (2016). doi:10.1021/acs.jctc.6b00723
- T. Saue, K. Faegri, T. Helgaker and O. Gropen, Mol. Phys. 91, 937–950 (1997). doi:10.1080/002689797171058
- P. Pyykkö and J.P. Desclaux, Acc. Chem. Res. 12, 276–281 (1979). doi:10.1021/ar50140a002
- P. Pyykkö, Chem. Rev. 88, 563–594 (1988). doi:10.1021/cr00085a006
- P. Pyykkö, Chem. Rev. 112, 371–384 (2011). doi:10.1021/cr200042e
- R.A. Opoku, C. Toubin and A.S.P. Gomes, Phys. Chem. Chem. Phys. 24, 14390–14407 (2022). doi:10.1039/d1cp05836c
- L. Halbert, M.L. Vidal, A. Shee, S. Coriani and A.S.P. Gomes, J. Chem. Theory. Comput. 17, 3583–3598 (2021). doi:10.1021/acs.jctc.0c01203
- A. Saiz-Lopez, J.M.C. Plane, A.R. Baker, L.J. Carpenter, R. von Glasow, J.C.G. Martín, G. McFiggans and R.W. Saunders, Chem. Rev. 112, 1773–1804 (2011). doi:10.1021/cr200029u
- G. Steinhauser, A. Brandl and T.E. Johnson, Sci. Total Environ. 470-471, 800–817 (2014). doi:10.1016/j.scitotenv.2013.10.029
- X. Yuan, L. Halbert, J. Pototschnig, A. Papadopoulos, S. Coriani, L. Visscher and A.S.P. Gomes, ArXiv:2307.14296 (2023). doi:10.48550/arXiv.2307.14296
- J.V. Pototschnig, A. Papadopoulos, D.I. Lyakh, M. Repisky, L. Halbert, A.S.P. Gomes, H.J.A. Jensen and L. Visscher, J. Chem. Theory. Comput. 17, 5509–5529 (2021). doi:10.1021/acs.jctc.1c00260
- T. Saue, R. Bast, A.S.P. Gomes, H.J.A. Jensen, L. Visscher, I.A. Aucar, R.D. Remigio, K.G. Dyall, E. Eliav, E. Fasshauer, T. Fleig, L. Halbert, E.D. Hedegård, B. Helmich-Paris, M. Iliaš, C.R. Jacob, S. Knecht, J.K. Laerdahl, M.L. Vidal, M.K. Nayak, M. Olejniczak, J.M.H. Olsen, M. Pernpointner, B. Senjean, A. Shee, A. Sunaga and J.N.P. van Stralen, J. Chem. Phys. 152, 204104 (2020). doi:10.1063/5.0004844
- T.D. Crawford and H.F. Schaefer, in Reviews in Computational Chemistry (John Wiley & Sons, Inc., 2007), pp. 33–136.
- L.S. Cederbaum, W. Domcke and J. Schirmer, Phys. Rev. A 22, 206–222 (1980). doi:10.1103/PhysRevA.22.206
- P.-O. Löwdin, J. Mol. Spectrosc. 10, 12–33 (1963). doi:10.1016/0022-2852(63)90151-6
- K.P. Lawley, editors, Ab Initio Methods in Quantum Chemistry, Advances in chemical physics (Wiley, Chichester [West Sussex]; New York, 1987), Vol. 67, 69.
- J. Geertsen, M. Rittby and R.J. Bartlett, Chem. Phys. Lett. 164, 57–62 (1989). doi:10.1016/0009-2614(89)85202-9
- J. Gauss and J.F. Stanton, J. Chem. Phys. 103, 3561–3577 (1995). doi:10.1063/1.470240
- (2019), DIRAC, a relativistic ab initio electronic structure program, Release DIRAC19 (2019), written by A. S. P. Gomes, T. Saue, L. Visscher, H. J. Aa. Jensen, and R. Bast, with contributions from I. A. Aucar, V. Bakken, K. G. Dyall, S. Dubillard, U. Ekström, E. Eliav, T. Enevoldsen, E. Faßhauer, T. Fleig, O. Fossgaard, L. Halbert, E. D. Hedegård, B. Heimlich–Paris, T. Helgaker, J. Henriksson, M. Iliaš, Ch. R. Jacob, S. Knecht, S. Komorovský, O. Kullie, J. K. Lærdahl, C. V. Larsen, Y. S. Lee, H. S. Nataraj, M. K. Nayak, P. Norman, G. Olejniczak, J. Olsen, J. M. H. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, R. di Remigio, K. Ruud, P. Sałek, B. Schimmelpfennig, B. Senjean, A. Shee, J. Sikkema, A. J. Thorvaldsen, J. Thyssen, J. van Stralen, M. L. Vidal, S. Villaume, O. Visser, T. Winther, and S. Yamamoto (available at doi:10.5281/zenodo.3572669, see also http://www.diracprogram.org).
- L. Visscher, J. Styszyñski and W.C. Nieuwpoort, J. Chem. Phys. 105, 1987–1994 (1996). doi:10.1063/1.472066
- K.G. Dyall, Theor. Chem. Acc. 115, 441–447 (2006). doi:10.1007/s00214-006-0126-0
- R.A. Kendall, T.H. Dunning and R.J. Harrison, J. Chem. Phys. 96, 6796–6806 (1992). doi:10.1063/1.462569
- J. Sikkema, L. Visscher, T. Saue and M. Iliaš, J. Chem. Phys. 131, 124116 (2009). doi:10.1063/1.3239505
- L. Visscher, Theor. Chem. Acc.: Theor. Comput. Model. (Theoretica Chimica Acta) 98, 68–70 (1997). doi:10.1007/s002140050280
- L. Visscher and K.G. Dyall, At. Data Nucl. Data Tables 67, 207–224 (1997). doi:10.1006/adnd.1997.0751
- E.R. Davidson, J. Comput. Phys. 17, 87–94 (1975). doi:10.1016/0021-9991(75)90065-0
- K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246–254 (1982). doi:10.1016/0021-9991(82)90119-x
- J.D. Hunter, Comput. Sci. Eng. 9, 90–95 (2007). doi:10.1109/MCSE.2007.55
- L. Halbert and A. Severo Pereira Gomes, 2023. doi:10.5281/ZENODO.8094645
- A.S.P. Gomes, L. Visscher, H. Bolvin, T. Saue, S. Knecht, T. Fleig and E. Eliav, J. Chem. Phys. 133, 064305 (2010). doi:10.1063/1.3474571
- Z. Wang, Z. Tu and F. Wang, J. Chem. Theory. Comput. 10, 5567–5576 (2014). doi:10.1021/ct500854m
- L. Zhu, K. Takahashi, M. Saeki, T. Tsukuda and T. Nagata, Chem. Phys. Lett. 350, 233–239 (2001). doi:10.1016/s0009-2614(01)01288-x
- H. Choi, R.T. Bise, A.A. Hoops and D.M. Neumark, J. Chem. Phys. 113, 2255–2262 (2000). doi:10.1063/1.482040
- J.B. Burkholder, R.A. Cox and A.R. Ravishankara, Chem. Rev. 115, 3704–3759 (2015). doi:10.1021/cr5006759
- L. Liu, Exploration of Astatine Chemistry in Solution: Focus on the Pourbaix Diagram in Noncomplexing Medium and Characterization of Astatine-mediated Halogen Bonds, Theses, Ecole nationale supérieure Mines-Télécom Atlantique, 2020.
- G. Vaidyanathan and M. Zalutsky, Curr. Radiopharm. 1, 177–196 (2008). doi:10.2174/1874471010801030177
- Scipy Representation of a Kernel Density Estimate Using Gaussian Kernels, https://docs.scipy.org/doc/scipy/reference/generated/scipy.stats.gaussian_kde.html, accessed: 2023-07-01.
- Y.-J. Liu, L.D. Vico, R. Lindh and W.-H. Fang, Chem. Phys. Chem. 8, 890–898 (2007). doi:10.1002/cphc.200600737
- P. Tecmer, A.S.P. Gomes, U. Ekström and L. Visscher, Phys. Chem. Chem. Phys. 13, 6249 (2011). doi:10.1039/c0cp02534h
- P. Tecmer, A.S.P. Gomes, S. Knecht and L. Visscher, J. Chem. Phys. 141, 041107 (2014). doi:10.1063/1.4891801