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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 115, 2017 - Issue 21-22: Special issue in honour of Debashis Mukherjee
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Articles

Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree

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Pages 2789-2806 | Received 25 Feb 2017, Accepted 19 Apr 2017, Published online: 19 May 2017

References

  • K.P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostand Reinhold, New York, 1979).
  • M. Douay, R. Nietman, and P.F. Bernath, J. Mol. Spectrosc. 131, 250 (1988).
  • S.P. Davis, M.C. Abrams, J.G. Phillips, J.W. Brault, and M.L.P. Rao, J. Opt. Soc. Am. B 5, 2280 (1988).
  • M. Douay, R. Nietman, and P.F. Bernath, J. Mol. Spectrosc. 131, 261 (1988).
  • U.S. Mahapatra, S. Chattopadhyay, and R.K. Chaudhuri, J. Chem. Phys. 129, 024108 (2008); 130, 014101 (2009); Theor. Chem. Acc. 131, 1213 (2012); Chem. Phys. 401, 15 (2012).
  • M. Boggio-Pasqua, A.I. Voronin, P. Halvick, and J.-C. Rayez, J. Mol. Struct.: THEOCHEM 531, 159 (2000).
  • M.L. Abrams and C.D. Sherrill, J. Chem. Phys. 121, 9211 (2004).
  • C.D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005).
  • R.K. Chaudhuri and K.F. Freed, J. Chem. Phys. 122, 154310 (2005).
  • D. Robinson and J.J.W. McDouall, Mol. Phys. 104, 681 (2006).
  • A.J.C. Varandas, J. Chem. Phys. 129, 234103 (2008).
  • W. Purwanto, S. Zhang, and H. Krakauer, J. Chem. Phys. 130, 094107 (2009).
  • W. Jiang and A.K. Wilson, J. Chem. Phys. 134, 034101 (2011).
  • Y. Ohtsuka and S. Ten-no, J. Chem. Phys. 143, 214107 (2015).
  • C. Angeli, R. Cimiraglia, and M. Pastore, Mol. Phys. 110, 2963 (2012).
  • M.R. Hoffmann and T. Helgaker, J. Phys. Chem. A 119, 1548 (2015).
  • A.Y. Sokolov and G.K.-L. Chan, J. Chem. Phys. 144, 064102 (2016).
  • J.S. Boschen, D. Theis, K. Ruedenberg, and T.L. Windus, Theor. Chem. Acc. 133, 1425 (2014).
  • K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000); 113, 5644, (2000); P. Piecuch, S.A. Kucharski, V. Spírko, and K. Kowalski, J. Chem. Phys. 115, 5796 (2001); K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001); P. Piecuch, K. Kowalski, I.S.O. Pimienta, and M.J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002); K. Kowalski and P. Piecuch, J. Chem. Phys. 122, 074107 (2005).
  • P. Piecuch and M. Włoch, J. Chem. Phys. 123, 224105 (2005); 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); G. Fradelos, J. J. Lutz, T.A. Wesołowski, P. Piecuch, and M. Włoch, J. Chem. Theor. Comput. 7, 1647 (2011).
  • A.I. Krylov, Chem. Phys. Lett. 338, 375 (2001); L.V. Slipchenko and A.I. Krylov, J. Chem. Phys. 123, 84107 (2005); A.I. Krylov, Annu. Rev. Phys. Chem. 59, 433 (2008); D. Casanova, L.V. Slipchenko, A.I. Krylov, and M. Head-Gordon, J. Chem. Phys. 130, 044103, (2009).
  • A.I. Krylov and C.D. Sherrill, J. Chem. Phys. 116, 3194 (2002); D. Casanova and M. Head-Gordon, J. Chem. Phys. 129, 064104 (2008).
  • D. Kats and F.R. Manby, J. Chem. Phys. 139, 021102 (2013); D. Kats, J. Chem. Phys. 144, 044102 (2016)
  • D.W. Small and M. Head-Gordon, Phys. Chem. Chem. Phys. 13, 19285 (2011); J. Chem. Phys. 137, 114103 (2012); D.W. Small, K.V. Lawler, and M. Head-Gordon, J. Chem. Theory Comput. 10, 2027 (2014); J. Lee, D.W. Small, E. Epifanovsky, and M. Head-Gordon, J. Chem. Theory Comput. 13, 602 (2017).
  • J.M. Wahlen-Strothman, T.M. Henderson, M.R. Hermes, M. Degroote, Y. Qiu, J. Zhao, J. Dukelsky, and G.E. Scuseria, J. Chem. Phys. 146, 054110 (2017); J.A. Gomez, T.M. Henderson, and G.E. Scuseria (Special Issue in Honour of Debashis Mukherjee) Published online: 23 Mar 2017.
  • Crawford and H.F. Schaefer, Rev. Comput. Chem. 14, 33 (2000); R.J. Bartlett and M. Musiał, Rev. Mod. Phys. 79, 291 (2007); I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics (Cambridge University Press, New York, NY, 2009).
  • J. Shen and P. Piecuch, Chem. Phys. 401, 180 (2012).
  • P.G. Szalay, T. Müller, G. Gidofalvi, H. Lischka, and R. Shepard, Chem. Rev. 112, 108 (2012); D.I. Lyakh, M. Musiał, V.F. Lotrich, and R.J. Bartlett, Chem. Rev. 112, 182 (2012).
  • I. Hubăc and S. Wilson, Brillouin-Wigner Methods for Many-Body Systems (Springer, Berlin, 2010).
  • R.K. Chaudhuri, K.F. Freed, G. Hose, P. Piecuch, K. Kowalski, M. Włoch, S. Chattopadhyay, D. Mukherjee, Z. Rolik, Á. Szabados, G. Tóth, and P.R. Surján, J. Chem. Phys. 122, 134105 (2005).
  • S. Chattopadhyay, R.K. Chaudhuri, U.S. Mahapatra, A. Ghosh, and S. Sinha Ray, WIREs: Comput. Mol. Sci. 6, 266 (2016).
  • S. Sinha Ray, A. Ghosh, S. Chattopadhyay, and R.K. Chaudhuri, J. Phys. Chem. A 120, 5897 (2016); S. Sinha Ray, P. Ghosh, R.K. Chaudhuri, and S. Chattopadhyay, J. Chem. Phys. 146, 064111 (2017).
  • B. Jeziorski and H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981); B. Jeziorski, Mol. Phys. 108, 3043 (2010).
  • U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999).
  • D.M. Potts, C.M. Taylor, R.K. Chaudhuri, and K.F. Freed, J. Chem. Phys. 114, 2592 (2001); C.M. Taylor, R.K. Chaudhuri, and K.F. Freed, J. Chem. Phys. 122, 044317 (2005); S. Chattopadhyay, R.K. Chaudhuri, and K.F. Freed, J. Phys. Chem. A 115, 3665 (2011); Chem. Phys. Chem. 12, 2791 (2012).
  • S. Chattopadhyay, R.K. Chaudhuri, and K.F. Freed, J. Phys. Chem. A 115, 3665 (2011).
  • M.W. Schmidt and M.S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998); E.G. Hohenstein, N. Luehr, I.S. Ufimtsev, and T.J. Martínez, J. Chem. Phys. 142, 224103 (2015).
  • K. Hirao, Chem. Phys. Lett. 190, 374 (1992); K. Hirao, Int. J. Quantum Chem. S26, 517 (1992).
  • K. Andersson, P. Malmqvist, B.O. Roos, A.J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990); K. Andersson, P.-Å. Maimqvist, and B.O. Roos, J. Chem. Phys. 96, 1218 (1992).
  • Y.G. Khait, J. Song, and M.R. Hoffmann, J. Chem. Phys. 117, 4133 (2002); W. Jiang, Y.G. Khait, and M.R. Hoffmann, J. Phys. Chem. A, 113, 4374 (2009).
  • C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J-P. Malrieu, J. Chem. Phys. 114, 10252 (2001).
  • Z. Rolik, Á. Szabados, and P.R. Surján, J. Chem. Phys. 119, 1922 (2003); Á. Szabados, Z. Rolik, G. Tóth, and P.R. Surján, J. Chem. Phys. 122, 114104 (2005).
  • H. Nakano, J. Chem. Phys. 99, 7983 (1993). H. Nakano, Chem. Phys. Lett. 207, 372 (1993); A.A. Granovsky, J. Chem. Phys. 134, 214113 (2011).
  • J. Finley, P.-Å. Malmqvist, B. Roos, and L. Serrano-Andrés, Chem. Phys. Lett. 288, 299 (1998); T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, J. Chem. Phys. 135, 081106 (2011).
  • Y.-K. Choe, Y. Nakao, and K. Hirao, J. Chem. Phys. 115, 621 (2001).
  • R.K. Chaudhuri, K.F. Freed, S. Chattopadhyay, and U. Sinha Mahapatra, J. Chem. Phys. 128, 144304 (2008); S. Chattopadhyay, R.K. Chaudhuri, and U.S. Mahapatra, J. Chem. Phys. 129, 244108 (2008); Phys. Chem. Chem. Phys. 13, 7514 (2011).
  • N.J. Mayhall, P.R. Horn, E.J. Sundstrom, and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 22694 (2014); N.J. Mayhall, M. Goldey, and M. Head-Gordon, J. Chem. Theory Comput. 10, 589 (2014).
  • H. van Aggelen, Y. Yang, and W. Yang, J. Chem. Phys. 140, 18A511 (2014).
  • L. Roskop and M.S. Gordon, J. Chem. Phys. 135, 044101 (2011).
  • C. Angeli, S. Borini, M. Cestari, and R. Cimiraglia, J. Chem. Phys. 121, 4043 (2004).
  • B.O. Roos, in Radiation Induced Molecular Phenomena in Nucleic Acids, edited by M.K. Shukla and J. Leszczynski (Springer, Amsterdam, 2007), pp. 125–156.
  • H.J.J. van Dam, J.H. van Lenthe, and P.J.A. Ruttink, Int. J. Quantum Chem. 72, 549 (1999); J.M. Rintelman, I. Adamovic, S. Varganov, and M.S. Gordon, J. Chem. Phys. 122, 044105 (2005).
  • A. Sen, S. Sen, and D. Mukherjee, J. Chem. Theory Comput. 11, 4129 (2015).
  • E. Xu and S. Li, J. Chem. Phys. 139, 174111 (2013); E. Xu, D. Zhao, and S. Li, J. Chem. Theory Comput. 11, 4634 (2015).
  • Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104 (2011); D. Zgid, D. Ghosh, E. Neuscamman, and G.K.-L. Chan, J. Chem. Phys. 130, 194107 (2009); C. Li and F.A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015); K.P. Hannon, C. Li, and F.A. Evangelista, J. Chem. Phys. 144, 204111 (2016); L. Freitag, S. Knecht, C. Angeli, and M. Reiher, J. Chem. Theory Comput. 13, 451 (2017).
  • A. Zaitsevskii and J.P. Malrieu, Chem. Phys. Lett. 250, 366 (1996).
  • M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, J. Comput. Chem. 15, 1347 (1993); M.S. Gordon and M.W. Schmidt, in Theory and Applications of Computational Chemistry, The First Forty Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005), p. 1167.
  • Á. Szabados, J. Chem. Phys. 134, 174113 (2011); P. Jeszenszki, P.R. Surján, and Á. Szabados, J. Chem. Phys. 138, 124110 (2013).
  • T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); 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 also www.emsl.pnl.gov/forms/basisform.html.
  • A. Engels-Putzka and M. Hanrath, Mol. Phys. 107, 143 (2009); X. Li and J. Paldus, J. Chem. Phys. 132, 114103 (2010); S. Das, D. Mukherjee, and M. Kállay, J. Chem. Phys. 132, 074103 (2010).
  • F.A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010).
  • L. Kong, Int. J. Quantum Chem. 110, 2603 (2010).
  • U.S. Mahapatra, S. Chattopadhyay, and R.K. Chaudhuri, J. Chem. Theory Comput. 6, 6632 (2010).
  • K.G. Dyall, J. Chem. Phys. 102, 4909 (1995).
  • H.W. Engl, M. Hanke, and A. Neubauer, Regularization of Inverse Problems (Kluwer, Dordrecht, The Netherlands, 1996).
  • P. Papp, P. Mach, J. Pittner, I. Hubač, and S. Wilson, Mol. Phys. 104, 2367 (2006); P. Papp, P. Mach, I. Hubač, and S. Wilson, Int. J. Quantum Chem. 107, 2622 (2007).

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