Diagonal Born–Oppenheimer correction for coupled-cluster wave-functions

References

• J. Cizek, in Advances in Chemical Physics (1969), edited by R. Lefebvre and C. Moser (John Wiley, New York, 1968), Chap. 2, Advances in Chemical Physics, series editors I. Prigogine and S. Rice, Vol. XIV, pp. 35–89.
   Google Scholar
• T.D. Crawford and H.F. Schaefer, An Introduction to Coupled Cluster Theory for Computational Chemists, Vol. 14 (Wiley, New York, 2000), pp. 33–136.
   Google Scholar
• R.J. Bartlett and M. Musiał, Rev. Modern Phys. 79(1), 291 (2007). doi:10.1103/RevModPhys.79.291
   Google Scholar
• I. Shavitt and R.J. Bartlett, Many-body Methods in Chemistry and Physics: MBPT and Coupled-cluster Theory, (Cambridge University Press, Cambridge, UK, 2009). doi:10.1017/CBO9780511596834
   Google Scholar
• H. Koch, H.J.A. Jensen, P. Jørgensen, T. Helgaker, G.E. Scuseria, and H.F. Schaefer, III,J. Chem. Phys. 92(8), 4924–4940 (1990). doi:10.1063/1.457710
   Web of Science ®Google Scholar
• T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (John Wiley & Sons, England, 2012).
   Google Scholar
• C. Puzzarini, J.F. Stanton, and J. Gauss, Int. Rev. Phys. Chem. 29(2), 273–367 (2010); C. Puzzarini and V. Barone,; Int. J. Quantum Chem. 110(3), 637–655 (2010).
   Web of Science ®Google Scholar
• T.D. Crawford, Theor. Chem. Acc. 115(4), 227–245 (2006); T.D. Crawford and K. Ruud, Chem. Phys. Chem. 12 (17), 3442–3448 (2011); O. Christiansen, S. Coriani, J. Gauss, C. Hättig, P. Jørgensen, F. Pawłowski, and A. Rizzo,; in Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases, edited by Manthos G. Papadopoulos, Andrzej J. Sadlej and Jerzy Leszczynski (Springer Netherlands, Dordrecht, 2006), pp. 51–99. doi:10.1007/s00214-005-0001-4
   Web of Science ®Google Scholar
• T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. 112(1), 543–631 (2012). doi:10.1021/cr2002239
   PubMed Web of Science ®Google Scholar
• D.R. Yarkony, Chem. Rev. 112(1), 481–498 (2012). doi:10.1021/cr2001299
   PubMed Web of Science ®Google Scholar
• J.R. Reimers, L.K. McKemmish, R.H. McKenzie, and N.S. Hush, Phys. Chem. Chem. Phys. 17(38), 24641–24665 (2015). doi:10.1039/C5CP02238J
   PubMed Web of Science ®Google Scholar
• M. Baer, Beyond Born–Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections (John Wiley & Sons, Hoboken, NJ, 2006). doi:10.1002/0471780081
   Google Scholar
• M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1956).
   Google Scholar
• W. Kutzelnigg, Mol. Phys. 90(6), 909–916 (1997). doi:10.1080/00268979709482675
   Web of Science ®Google Scholar
• L. Piela, Ideas of Quantum Chemistry (Elsevier, Amsterdam, Netherlands, 2006).
   Google Scholar
• N.C. Handy, Y. Yamaguchi, and H.F. Schaefer, III,J. Chem. Phys. 84(8), 4481–4484 (1986). doi:10.1063/1.450020
   Web of Science ®Google Scholar
• A. Karton, B. Ruscic, and J.M. Martin, J. Mol. Struct. THEOCHEM 811(1), 345–353 (2007). doi:10.1016/j.theochem.2007.01.013
   Web of Science ®Google Scholar
• G.A. Meek and B.G. Levine, J. Chem. Phys. 144(18), 184109 (2016). doi:10.1063/1.4948786
   PubMed Web of Science ®Google Scholar
• R. Gherib, L. Ye, I.G. Ryabinkin, and A.F. Izmaylov, J. Chem. Phys. 144(15), 154103 (2016). doi:10.1063/1.4945817
   PubMed Web of Science ®Google Scholar
• O. Christiansen, J. Chem. Phys. 110(2), 711–723 (1999). doi:10.1063/1.478179
   Web of Science ®Google Scholar
• J. Gauss, A. Tajti, M. Kállay, J.F. Stanton, and P.G. Szalay, J. Chem. Phys. 125(14), 144111 (2006). doi:10.1063/1.2356465
   PubMed Web of Science ®Google Scholar
• A. Tajti, P.G. Szalay, and J. Gauss, J. Chem. Phys. 127(1), 014102 (2007). doi:10.1063/1.2744014
   PubMed Web of Science ®Google Scholar
• A. Tajti and P.G. Szalay, J. Chem. Phys. 131(12), 124104 (2009). doi:10.1063/1.3232011
   PubMed Web of Science ®Google Scholar
• J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98(9), 7029–7039 (1993). doi:10.1063/1.464746
   Web of Science ®Google Scholar
• A.I. Krylov, Ann. Rev. Phys. Chem. 59(1), 433–462 (2008). doi:10.1146/annurev.physchem.59.032607.093602
   PubMed Web of Science ®Google Scholar
• R.J. Bartlett, Wiley Interdisciplinary Rev. Comput. Mol. Sci. 2(1), 126–138 (2012). doi:10.1002/wcms.76
   Web of Science ®Google Scholar
• K.R. Shamasundar (unpublished), Computation of non-adiabatic coupling terms from coupled-cluster methods and their use in non-adiabatic dynamics of excited states (July 2017).
   Google Scholar
• A. Abedi, N.T. Maitra, and E.K.U. Gross, Phys. Rev. Lett. 105, 123002 (2010); J. Chem. Phys. 137 (22), 22A530 (2012); S.K. Min, A. Abedi, K.S. Kim, and E.K.U. Gross, Phys. Rev. Lett. 113, 263004 (2014); R. Requist, F. Tandetzky, and E.K.U. Gross, Phys. Rev. A 93, 042108 (2016); A. Scherrer, F. Agostini, D. Sebastiani, E.K.U. Gross, and R. Vuilleumier, Phys. Rev. X 7, 031035 (2017). doi:10.1103/PhysRevLett.105.123002
   PubMed Web of Science ®Google Scholar
• G. Hunter, Int. J. Quantum Chem. 9(2), 237–242 (1975). doi:10.1002/qua.560090205
   Web of Science ®Google Scholar
• N.I. Gidopoulos and E.K.U. Gross, eprint arXiv:cond-mat/0502433 (2005).
   Google Scholar
• L.S. Cederbaum, J. Chem. Phys. 128(12), 124101 (2008). doi:10.1063/1.2895043
   PubMed Web of Science ®Google Scholar
• T. Pacher, C.A. Mead, L.S. Cederbaum, and H. Köppel, J. Chem. Phys. 91(11), 7057–7062 (1989). doi:10.1063/1.457323
   Web of Science ®Google Scholar
• T. Pacher, L.S. Cederbaum, and H. Köppel, in Advances in Chemical Physics, edited by I. Prigogine and Start A. Rice, Vol. LXXXIV (Wiley, New York, 1993), Chap. 4, pp. 293–392.
   Google Scholar
• C.A. Mead, Rev. Modern Phys. 64(1), 51 (1992). doi:10.1103/RevModPhys.64.51
   Google Scholar
• M. Baer, Phys. Rep. 358(2), 75–142 (2002). doi:10.1016/S0370-1573(01)00052-7
   Web of Science ®Google Scholar
• C. Wittig, Phys. Chem. Chem. Phys. 14(18), 6409–6432 (2012). doi:10.1039/c2cp22974a
   PubMed Web of Science ®Google Scholar
• M. Baer, Mol. Phys. 40(4), 1011–1013 (1980). doi:10.1080/00268978000102091
   Web of Science ®Google Scholar
• C.A. Mead and D.G. Truhlar, J. Chem. Phys. 77(12), 6090–6098 (1982). doi:10.1063/1.443853
   Web of Science ®Google Scholar
• M. Baer and R. Englman, Mol. Phys. 75(2), 293–303 (1992). doi:10.1080/00268979200100231
   Web of Science ®Google Scholar
• H. Köppel, in Conical Intersections, edited by D.R. Yarkony Wolfgang Domcke and H. Köppel, Advanced Series in PhysicalChemistry, Vol. 15 (World Scientific, Singapore, 2004), Chap. 4, pp. 175–204,N.C. Handy, T.J. Lee, and W.H. Miller, Chem. Phys. Lett. 125(1), 12–18 (1986); N.C. Handy and A.M. Lee, Chem. Phys. 252 (5–6), 425–430 (1996); A.G. Ioannou, R.D. Amos, and N.C. Handy, Chem. Phys. 251(1–2), 52–58 (1996).
   Google Scholar
• W. Kolos and L. Wolniewicz, J. Chem. Phys. 41(12), 3663–3673 (1964); R.D. Bardo and M. Wolfsberg, J. Chem. Phys. 68 (6), 2686–2695 (1978); M. Peri, S.D. Peyerimhoff, and R.J. Buenker, Mol. Phys. 49 (2), 379–400 (1983); H. Sellers and P. Pulay, Chem. Phys. 103 (6), 463–465 (1984); B.C. Garrett and D.G. Truhlar, J. Chem. Phys. 82(10), 4543–4547 (1985). doi:10.1063/1.1725796
   Web of Science ®Google Scholar
• P. Pulay, in Ab Initio Methods in Quantum Chemistry, Part II, edited by K.P. Lawley, Advances in Chemical Physics, Vol. 69 (Wiley, New York, 1987), pp. 241–286.
   Google Scholar
• P. Saxe, B.H. Lengsfield, III, and D.R. Yarkony, Chem. Phys. 113 (2), 159–164 (1985),B.H. Lengsfield and D.R. Yarkony, J. Chem. Phys. 84(1), 348–353 (1986).
   Web of Science ®Google Scholar
• W. Kutzelnigg, Mol. Phys. 105(19–22), 2627–2647 (2007). doi:10.1080/00268970701604671
   Web of Science ®Google Scholar
• M. Svrek, P. Baack, S. Biskupi, J. Noga, P. Pelikn, and A. Zajac, Chem. Phys. 299(2), 151–157 (1999).
   Web of Science ®Google Scholar
• E.F. Valeev and C.D. Sherrill, J. Chem. Phys. 118(9), 3921–3927 (2003). doi:10.1063/1.1540626
   Web of Science ®Google Scholar
• D.W. Schwenke, J. Phys. Chem. 105(11), 2352–2360 (2001), S.L. Mielke, D.W. Schwenke, and K.A. Peterson, J. Chem. Phys. 122 (22), 224313 (2005); S.L. Mielke, D.W. Schwenke, G.C. Schatz, B.C. Garrett, and K.A. Peterson, J. Phys. Chem. 113 (16), 4479–4488 (2009); J. Liévin, J. Demaison, M. Herman, A. Fayt, and C. Puzzarini, J. Chem. Phys. 134(6), 064119 (2011). doi:10.1021/jp0032513
   Web of Science ®Google Scholar
• R.J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). doi:10.1103/RevModPhys.79.291
   Web of Science ®Google Scholar
• S. Pal, M.D. Prasad, and D. Mukherjee, Pramana 18(3), 261–270 (1982). doi:10.1007/BF02847816
   Web of Science ®Google Scholar
• W. Kutzelnigg, J. Chem. Phys. 80(2), 822–830 (1984). doi:10.1063/1.446736
   Web of Science ®Google Scholar
• D. Kats, We would like to thank Dr Daniel Kats for a discussion to clarify this aspect which arose in the ESCMQC2017 conference discussions as to whether the CC method has a wave-function or not. Its many-body nature, field-theoretical origin and the fact that exponential acting on a vacuum with finite number of electrons actually manages to produce only a wave-function with polynomial structure all point, in our opinion, towards the latter possibility that exponential ansatz is perhaps meaningful only in the sense of a Fock-space formulation. We now believe this is purely a matter of perspective (Stuttgart, July 2017).
   Google Scholar
• A.K. Paul, S. Ray, and S. Adhikari, in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications, edited by M. Atanasov, C. Daul, and P.L.W. Tregenna-Piggott (Springer Netherlands, Dordrecht, 2012), pp. 281–299, S. Mukherjee, B. Mukherjee, S. Sardar and S. Adhikari; J. Chem. Phys. 143(24), 244307 (2015); S. Mukherjee, D. Mukhopadhyay, and S. Adhikari, J. Chem. Phys. 141(20), 204306 (2014).
   Google Scholar
• C. Hättig, in Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen), edited by H. J. A. Jensen (Elsevier, New York, 2005), Vol. 50, Advances in Quantum Chemistry, pp. 37–60.
   Google Scholar
• A. Köhn and A. Tajti, J. Chem. Phys. 127(4), 044105 (2007).
   PubMed Web of Science ®Google Scholar
• D. Tuna, D. Lefrancois, Wolaski, S. Gozem, I. Schapiro, T. Andruniw, A. Dreuw, and M. Olivucci, J. Chem. Theor. Comput. 11(12), 5758–5781 (2015). doi:10.1021/acs.jctc.5b00022
   PubMed Web of Science ®Google Scholar
• E.F. Kjønstad and H. Koch, J. Phys. Chem. Lett. 8(19), 4801–4807 (2017).
   PubMed Web of Science ®Google Scholar
• E.F. Kjønstad, R.H. Myhre, T.J. Martinez, and H. Koch, J. Chem. Phys. 147(16), 164105 (2017).
   PubMed Web of Science ®Google Scholar