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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 10
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Research Articles

A state-specific multi-reference coupled-cluster approach with a cost-effective treatment of connected triples: implementation to geometry optimisation

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Pages 1591-1608 | Received 21 Sep 2015, Accepted 07 Jan 2016, Published online: 05 Feb 2016

References

  • J. Paldus, in Methods in Computational Molecular Physics, NATO ASI Series B: Physics, edited by S. Wilson and G.H.F. Diercksen (Plenum, New York, 1992), Vol. 293, 99–194, P. Čársky, J. Paldus, and J. Pittner, editors, Recent Progress in Coupled Cluster Methods:Theory and Applications (Springer, Berlin, 2010); D.I. Lyakh, M. Musial, V.F. Lotrich, and R.J. Bartlett, Chem. Rev. 112, 182 (2012).
  • E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theory Comput. 6, 2339 (2010); O. Demel, J. Pittner, and F. Neese, J. Chem. Theory Comput. 11, 3104 (2015).
  • B. Jeziorski and H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
  • B. Jeziorski and J. Paldus, J. Chem. Phys. 90, 2714 (1989); P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); J. Chem. Phys. 101, 5875 (1994). B. Jeziorski, Mol. Phys. 108, 3043 (2010).
  • T.A. Schucan and H.A. Weidenmüller, Ann. Phys. (N.Y.) 73, 108 (1972); G. Hose and U. Kaldor, J. Phys. B 12, 3827 (1979); P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1993); J.P. Finley, R.K. Chaudhuri, and K. Freed, J. Chem. Phys. 103, 4990 (1995); J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
  • K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000); Int. J. Quantum Chem. 80, 757 (2000).
  • J.-P. Malrieu, P. Durand, and J.-P. Daudey, J. Phys. A 18, 809 (1985); D. Mukhopadhyay, B. Datta, and D. Mukherjee, Chem. Phys. Lett. 197, 236 (1992); L. Meissner, ibid. 255, 244 (1996).
  • J.-L. Heully and J.-P. Malrieu, Chem. Phys. Lett. 199 545, (1992); J. Meller, J.P. Malrieu, and J.L. Heully, ibid. 244, 440 (1995); J.-L. Heully and J.-P. Malrieu, J. Mol. Struct. THEOCHEM 768, 53 (2006).
  • J. Mášik and I. Hubač, in Quantum Systems in Chemistry and Physics: Trends in Methods and Applications, edited by R. McWeeny et al. (KA, Dordrecht, 1997); J. Mášik, I. Hubač, and P. Mach, J. Chem. Phys. 108, 6571 (1998).
  • I. Hubač and S. Wilson, in Brillouin- Wigner Methods for Many-Body Systems; and references therein, edited by J. Maruani and S. Wilson (Springer, Amsterdam, 2010).
  • U.S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998); U.S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998); J. Chem. Phys. 110, 6171 (1999).
  • J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys. 110, 10275 (1999); I. Hubač, J. Prittner, and P. Čársky, ibid. 112, 8779 (2000).
  • J. Prittner, J. Chem. Phys. 118, 10876 (2003).
  • M. Hanrath, J. Chem. Phys. 123, 084102 (2005); M. Hanrath, in Recent Progress in Coupled Cluster Methods:Theory and Applications, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
  • L. Kong, Int. J. Quantum Chem. 109, 441 (2009).
  • U.S. Mahapatra and S. Chattopadhyay, J. Chem. Phys. 134, 044113 (2011).
  • F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 125, 154113 (2006); ibid. 127, 024102 (2007).
  • F.A. Evangelista, A.C. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008).
  • J. Pittner and J. Šmydke, J. Chem. Phys. 127 114103 (2007).
  • O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008); K. Bhaskaran-Nair, O. Demel, and J. Pittner, ibid. 132, 154105 (2010); O. Demel, K. Bhaskaran-Nair, and J. Pittner, ibid. 133, 134106 (2010).
  • F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010).
  • K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 129, 184105 (2008).
  • F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007).
  • J.F. Stanton, Chem. Phys. Lett. 281, 130 (1997); T.D. Crawford and J.F. Stanton, Int. J. Quantum Chem. 70, 601 (1998); A.G. Taube and R.J. Bartlett, J. Chem. Phys. 128, 044110 (2008).
  • A. Balková and R.J. Bartlett, J. Chem. Phys. 101, 8972 (1994).
  • K. Kowalski and P. Piecuch, Mol. Phys. 102, 2425 (2004).
  • X. Li and J. Paldus, J. Chem. Phys. 124, 034112 (2006).
  • T. Fang and S. Li, J. Chem. Phys. 127, 204108 (2007); J. Shen, T. Fang, and S. Li, in Progress in Theoretical Chemistry and Physics Frontiers in Quantum Systems in Chemistry Physics, Vol. 19, edited by P. Piecuch, S. Wilson, P.J. Grout, J. Maruani, G. Delgado-Barrio (Springer, Berlin, 2009), pp. 241–255; T. Fang, J. Shen, and S. Li, in Recent Progress in Coupled Cluster Methods: Theory and Applications, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
  • L. Adamowicz, P. Piecuch, and K.B. Ghose, Mol. Phys. 94, 225 (1998); N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991); N. Oliphant and L. Adamowicz, Int. Rev. Phys. Chem. 12, 339 (1993); P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993); V.V. Ivanov, D.I. Lyakh, and L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009).
  • P. Piecuch, S.A. Kucharski, and R.J. Bartlett, J. Chem. Phys. 110, 6103 (1999); P. Piecuch, Mol. Phys. 108, 2987 (2010); J. Shen and P. Piecuch, Chem. Phys. 401, 180 (2012); J. Shen and P. Piecuch, J. Chem. Theory Comput. 8, 4968 (2012).
  • X.Z. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997); X.Z. Li and J. Paldus, ibid. 108, 637 (1998); X.Z. Li and J. Paldus, Mol. Phys. 98, 1185 (2000).
  • M. D. Lodriguito, K. Kowalski, M. Włoch, and P. Piecuch, J. Mol. Struct. THEOCHEM 771, 89 (2006).
  • P. Piecuch and M. Włoch, J. Chem. Phys. 123, 224105 (2005); P. Piecuch, M. Włoch, J.R. Gour, and A. Kinal, Chem. Phys. Lett. 418, 467 (2006); M. Włoch, M.D. Lodriguito, P. Piecuch, and J.R. Gour, Mol. Phys. 104, 2149 (2006); M. Włoch, J.R. Gour, and P. Piecuch, J. Phys. Chem. A 111, 11359 (2007); W. Li and P. Piecuch, J. Phys. Chem. A, 114, 6721 (2010).
  • T. Kinoshita, O. Hino, and R.J. Bartlett, J. Chem. Phys. 123, 074106 (2005); A. Melnichuk and R.J. Bartlett, ibid. 137, 214103 (2012).
  • K. Kowalski, J. Chem. Phys. 134, 194107 (2011); J. Brabec, H.J.J. van Dam, J. Pittner, and K. Kowalski, ibid. 136, 124102 (2012).
  • U.S. Mahapatra and S. Chattopadhyay, J. Comp. Chem. 33, 1285 (2012).
  • Y.S. Lee and R.J. Bartlett, J. Chem. Phys. 80, 4371 (1984); Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, ibid. 81, 5906 (1984); G.E. Scuseria and H.F. Schaeffer, Chem. Phys. Lett. 152, 382 (1988); G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaeffer, J. Chem. Phys. 86, 2881 (1987); J. Noga, R.J. Bartlett, and M. Urban, Chem. Phys. Lett. 134, 126 (1987); J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987); Y. He, Z. He, and D. Cremer, Theor. Chem. Acc. 105, 182 (2001).
  • U.S. Mahapatra and S. Chattopadhyay, Mol. Phys. 110, 75 (2012).
  • T. Helgaker and P. Jørgensen, Adv. Quantum Chem. 19, 183 (1988).
  • P. Pulay and W. Meyer, J. Mol. Spectrosc. 40, 59 (1971); Y. Yamaguchim, Y. Osamura, J.D. Goddard, and H.F. Schaefer III, in A New Dimension in Quantum Chemistry (Oxford University Press, New York, 1994); M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001).
  • S. Pal, Phys. Rev. A 39, 39 (1991); N. Vaval, R. Roy, and S. Pal, Phys. Rev. A 49, 1623 (1994); P.G. Szalay, and R.J. Bartlett, J. Chem. Phys. 101, 4936 (1994); P.G. Szalay, Int. J. Quantum Chem. 55, 151 (1995); J.E. Stevens, R.K. Chaudhuri, and K.F. Freed, J. Chem. Phys. 105, 8754 (1996); H. Nakano, K. Hirao, and M.S. Gordon, ibid. 108, 5660 (1998); H. Lischka, R. Shepard, R.M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P.G. Szalay, M. Seth, G.S. Kedziora, S. Yabushita, and Z.Y. Zhang, Phys. Chem. Chem. Phys. 3, 664 (2001); T.J. Dudley, Y.G. Khait, and M.R. Hoffmann, ibid. 119, 651 (2003); P. Celani and H.-J. Werner, ibid. 119, 5044 (2003); Y.G. Khait, D. Theis, and M.R. Hoffmann, Mol. Phys. 108, 2703 (2010).
  • M. Kállay, J. Gauss, and P.G. Szalay, J. Chem. Phys. 119, 2991 (2003).
  • E. Prochnow, F.A. Evangelista, H.F. Schaefer III, W.D. Allen, and J. Gauss, J. Chem. Phys. 131, 064109 (2009); T.-C. Jagau, E. Prochnow, F.A. Evangelista, and J. Gauss, J. Chem. Phys. 132, 144110 (2010).
  • T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. 112, 543 (2012).
  • U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999); U.S. Mahapatra, S. Chattopadhyay, and R.K. Chaudhuri, J. Chem. Phys. 129 024108( 1–13) (2008); ibid. 130 014101( 1–15) (2009).
  • S. Chattopadhyay, D. Pahari, U.S. Mahapatra, and D. Mukherjee, J. Chem. Phys. 120, 968 (2004); S. Chattopadhyay and U.S. Mahapatra, J. Phys. Chem. A 108, 11664 (2004).
  • I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics: Many-Body Perturbation Theory and Coupled-Cluster Methods (Cambridge Press, New York, 2009).
  • H.J.A. Jensen, P. Jorgensen, and T. Helgaker, J. Chem. Phys. 85, 3917 (1986).
  • D. Whitelegg and R.G. Wooley, J. Mol. Struct. THEOCHEM 209, 23 (1990); K. Kim, I. Shavitt, and J.E. Del Bene, J. Chem. Phys. 96, 7573 (1992).
  • P. Mach, J. Mášsik, J. Urban, and I. Hubač, I. Mol. Phys. 94, 173 (1998).
  • J.M.L. Martin and P.R. Taylor, Mol. Phys. 96, 681 (1999).
  • D.Y. Hwang and A.M. Mebel, J. Phys. Chem. A 107, 2865 (2003).
  • M. Biczysko, L.A. Poveda, and A.J.C. Varandas, Chem. Phys. Lett. 424, 46 (2006).
  • R.K. Chaudhuri, K.F. Freed, S. Chattopadhyay, and U. Sinha Mahapatra, J. Chem. Phys. 128, 144304 (2008).
  • R. Shepard, G.S. Kedziora, H. Lischka, I. Shavitt, T. Müller, P.G. Szalay, M. Kállay, and M. Seth, Chem. Phys. 37, 349 (2008).
  • M. Musiał, Ł. Lupa, K. Szopa, and S.A. Kucharski, Struct. Chem. 23, 1377 (2012).
  • H. Fliegl, A. Kohn, C. Hattig, and R. Ahlrichs, J. Am. Chem. Soc. 125, 9821 (2003); S. Loudwig and H. Bayley, J. Am. Chem. Soc. 128, 12404 (2006); P. Gorostiza and E.Y. Isacoff, Science 322, 395 (2008).
  • W.A. Sokalski, R.W. Gora, W. Bartkowiak, P. Kobylinski, J. Sworakowski, A. Chyla, and J. Leszczynski, J. Chem. Phys. 114, 5504 (2001).
  • A.M. Sand, C.A. Schwerdtfeger, and D.A. Mazziotti, J. Chem. Phys. 136, 034112 (2012).
  • P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994); P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
  • In CR-CC(2,3), Piecuch et al. [33] reformulated CR-CCSD(T) method in terms of the left eigenstates of the similarity-transformed Hamiltonian of CC theory.
  • In the DIP-EOM-CCSDT′ method, the ground state has been treated CCSD model and the DIP part is as in the full CCSDT one which usually gives results of comparable quality as the full DIP–EOM–CCSDT (double ionisation potential equation-of-motion coupled-cluster singles–doubles with full inclusion of the connected triple excitations) model but with lower scaling.
  • J. Damaison, F. Hegelund, and H. Burger, J. Mol. Struct.THEOCHEM 413, 447 (1997).
  • T.J. Dudley, Y.G. Khait, and M.R. Hoffmann, J. Chem. Phys. 119, 651 (2003).
  • T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995).
  • L. Füsti-Molnár and P.G. Szalay, J. Phys. Chem. 100, 6288 (1996).
  • J.D. Watts, J.F. Stanton, and R.J. Bartlett, Chem. Phys. Lett. 178, 471 (1991); J.D. Watts and R.J. Bartlett, J. Chem. Phys. 108, 2511 (1998); S.A. Kucharski and R.J. Bartlett, ibid. 110, 8233 (1999).
  • M.L. Leininger and H.F. Schaefer III, J. Chem. Phys. 107, 9059 (1997).
  • X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999).
  • I. Hubač, J. Pittner, and P. Čársky, J. Chem. Phys. 112, 8779 (2000).
  • I. Ljubić and A. Sabljić, J. Phys. Chem. A 106, 4745 (2002); Chem. Phys. Lett. 214, 385 (2004).
  • T. Müller, S.S. Xantheas, H. Dachsel, R.J. Harrison, J. Nieplocha, R. Shepard, G.S. Kedziora, and H. Lischka, Chem. Phys. Lett. 293, 72 (1998).
  • M. Musiał, S.A. Kucharski, P. Zerzucha, T. Kus, and R.J. Bartlett, J. Chem. Phys. 131, 194104 (2009); K. Kowalski and M. Valiev, Int. J. Quantum Chem. 108, 2178 (2008).
  • F. Holka, P.G. Szalay, T. Müller, and V.G. Tyuterev, J. Phys. Chem. A 114, 927 (2010).
  • M. Hanauer and A. Köhn, J. Chem. Phys. 134, 204111 (2011).
  • K. Bhaskaran-Nair and K. Kowalski, J. Chem. Phys. 137, 216101 (2012); S. Banik, L. Ravichandran, J. Brabec, I. Hubač, K. Kowalski, and J. Pittner, ibid. 142, 114106 (2015).
  • O. Hino, T. Kinoshita, G.K.L. Chan, and R.J. Bartlett, J. Chem. Phys. 124, 114311 (2006).
  • A. Banichevich and S.D. Peyerimhoff, Chem. Phys. 174, 93 (1993); A. Banichevich and S.D. Peyerimhoff, ibid. 178, 155 (1993).
  • M. Pabst, A. Köhn, J. Gauss, and J.F. Stanton, Chem. Phys. Lett. 495, 135 (2010).
  • V.G. Tyuterev, S. Tashkun, P. Jensen, A. Barbe, and T. Cours, J. Mol. Spectrosc. 198, 57 (1999).
  • K. Kowalski and P. Piecuch, Chem. Phys. Lett. 334, 89 (2001).
  • H.F. Schaefer, Science 231, 1100 (1986).
  • P.R. Bunker, P. Jensen, Y. Yamaguchi, and H.F. Schaefer III, J. Mol. Spectrosc. 179, 263 (1996); P. R. Bunker, P. Jensen, Y. Yamaguchi, and H.F. Schaefer III, J. Phys. Chem. 100, 18088 (1996).
  • C.D. Sherrill, T.J. Van Huis, Y. Yamaguchi, and H.F. Schaefer, J. Mol. Struct. THEOCHEM 400, 139 (1997).
  • X. Li and J. Paldus, Collect. Czech. Chem. Commun. 63, 1381 (1998); X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999).
  • V.N. Staroverov and E.R. Davidson, Chem. Phys. Lett. 296, 435 (1998).
  • P.G. Szalay, T. Müller, and H. Lischka, Phys. Chem. Chem. Phys. 2, 2067 (2000); A.G. Csaszar, M.L. Leininger, and V. Szalay, J. Chem. Phys. 118, 10631 (2003).
  • A.I. Krylov and C.D. Sherrill, J. Chem. Phys. 116, 3190 (2002).
  • O. Demel, J. Pittner, P. Čársky, and I. Hubač, J. Phys. Chem. A 108, 3125 (2004).
  • I.S.K. Kerkines, P. Čársky, and A. Mavridis, J. Phys. Chem. A 109, 10148 (2005).
  • J.R. Flores and R.J. Gdanitz, J. Chem. Phys. 123, 144316 (2005).
  • X. Liu, W. Bian, X. Zhao, and X. Tao, J. Chem. Phys. 125, 074306 (2006).
  • N.B. Amor, D. Maynau, J.-P. Malrieu, and A. Monari, J. Chem. Phys. 129, 064112 (2008).
  • H. Petek, D.J. Nesbitt, D.C. Darwin, P.R. Ogilby, C.B. Moore, and D.A. Ramsay, J. Chem. Phys. 91, 6566 (1989).
  • Y. Yamaguchi, C.D. Sherrill, and H.F. Schaefer III, J. Phys. Chem. 100, 7911 (1996); C.D. Sherrill, M.L. Leininger, T.J. Van Huis, and H.F. Schaefer III, ibid. 108, 1040 (1998).
  • D. Feller, J. Comput. Chem. 17, 1571 (1996); K.L. Schuchardt, B.T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T.L. Windus, J. Chem. Inf. Model. 47, 1045 (2007). See www.emsl.pnl.gov/forms/basisform.html.
  • C.W. Bauschlicher, Theor. Chem. Acc. 96, 11 (1997).
  • C.W. Bauschlicher and D.R. Yarkony, J. Chem. Phys. 69, 3875 (1978).
  • G. Maier, Angew Chem. Int. Ed. Engl. 120, 3 09 (1974); M. Eckert- Maksić and Z.B. Maksić, in The Chemistry of Cyclobutanes, Vol. 16, edited by Z. Rappoport and J.F. Liebman (Wiley, Chichester, 2005).
  • D.I. Lyakh, V.F. Lotrich, and R.J. Bartlett, Chem. Phys. Lett. 166, 501 (2011).
  • S.V. Levchenko and A.I. Krylov, J. Chem. Phys. 120, 175 (2004); S.V. Levchenko, T. Wang, and A. I. Krylov, ibid. 122, 224106 (2005).
  • J. C. Sancho-García, J. Pittner, P. Čársky, and I. Hubač, J. Chem. Phys. 112, 8785 (2000).
  • M. Eckert-Maksić, M. Vazdar, M. Barbatti, H. Lischka, and Z.B. Maksić, J. Chem. Phys. 125, 064310 (2006).
  • X. Li and J. Paldus, J. Chem. Phys. 131, 114103 (2009).
  • T. Saito, S. Nishihara, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, and K. Yamaguchi, Chem. Phys. Lett. 498, 253 (2010).
  • J.L. Menke, E.V. Patterson, and R.J. McMahon, J. Phys. Chem. A. 114, 6431 (2010).
  • S. Koseki and A. Toyota, J. Phys. Chem. A. 101, 5712 (1997).
  • M. Filatov and S. Shaik, J. Chem. Phys. 110, 116 (1999).

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