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Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization
2.K. Raghavachari, Annu. Rev. Phys. Chem. 42, 615 (1991);
2.T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, 1995);
3.I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009).
4.P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. McGuire, J. Int. Rev. Phys. Chem. 21, 527 (2002);
4.P. Piecuch, K. Kowalski, I. S. O. Pimienta, P.-D. Fan, M. Lodriguito, M. J. McGuire, S. A. Kucharski, T. Kus, and M. Musiał, Theor. Chem. Acc. 112, 349 (2004);
5.N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991);
5.V. V. Ivanov, D. I. Lyakh and L. Adamowicz, in Recent Progress in Coupled Cluster Methods, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
7.J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13 (1994);
7.J. Paldus and X. Li, in Recent Advances in the Theory of Chemical and Physical Systems edited by J.-P. Julien Maruani, D. Mayou, S. Wilson, and G. Delgado-Barrio (Springer, The Netherlands, 2006).
8.X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997);
8.J. Paldus and X. Li, in Correlation and Localization, Topics in Current Chemistry, edited by P. R. Surján (Springer, Berlin, 1999), Vol. 203, p. 1;
10.T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (Wiley, New York, 2000), Vol. 14, Chap. 2, pp. 33–136.
11.P. Piecuch, M. Włoch, and A. J. C. Varandas, in Topics in the Theory of Chemical and Physical Systems, Progress in Theoretical Chemistry and Physics Vol. 16, edited by S. Lahmar, J. Maruani, S. Wilson, and G. Delgado-Barrio (Springer, Dordrecht, The Netherlands, 2007), p. 63.
14.Although there are several variants of genuine MRCC method according to the form of the wave operator ansätz. In the present work, we will consider the Hilbert space methods based on the Jeziorski Monkhorst multireference generalization of the CC exponential ansätz.
15.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, pp. 99–194.
16.Recent Progress in Coupled Cluster Methods in Theory and Applications, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
17.B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981);
17.J. Paldus, in Relativistic and Correlation Effects in Molecules and Solids, NATO ASI Series B: Physics Vol. 318, edited by G. L. Malli (Plenum, New York, 1994), pp. 207–282.
20.J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999);
20.J. Paldus, in Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, Chichester, 2003), Vol. 2, Chap. 19, pp. 272–313.
21.J. Paldus, L. Pylypov, and B. Jeziorski, in Many-body Methods in Quantum Chemistry, Lectures Notes in Chemistry, edited by U. Kaldor, (Springer, Berlin, 1989), Vol. 52, p. 151.
24.J. Mášik and I. Hubač, in Quantum Systems in Chemistry and Physics: Trends in Methods and Applications, edited by R. McWeeny, J. Maruani, Y. G. Smeyers, and S. Wilson (KA, Dordrecht, 1997);
25.I. Hubač and S. Wilson, in Brillouin-Wigner Methods for Many-Body Systems (Springer, Amsterdam, 2010), and references therein.
30.M. Hanrath, J. Chem. Phys. 123, 084102 (2005);
30.M. Hanrath, in Recent Progress in Coupled Cluster Methods, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
33.S. Das, D. Datta, R. Maitra, and D. Mukherjee, Chem. Phys. 349, 115 (2008);
33.S. Das, S. Pathak, R. Maitra, and D. Mukherjee, in Recent Progress in Coupled Cluster Methods, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010);
34.J. Paldus, J. Pittner, and P. Čársky, in Recent Progress in Coupled Cluster Methods, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
35.S. Kedžuch, O. Demel, J. Pittner, and J. Noga, in Recent Progress in Coupled Cluster Methods, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
36.The abundant success of the Jeziorski–Monkhorst ansätz from the very dawn of its genises testifies itself beyond skeptisim through the pedagogical developments, widespread numerical implementations and utilitarian applications of the ansätz in developing multifarious versions of the Hilbert space based MRCC theories.
37.D. Pahari, S. Chattopadhyay, S. Das, D. Mukherjee, and U. S. Mahapatra, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. E. Dytkstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam, The Netherlands, 2005), p. 581.
38.In the current context, by the term state-specific (SS), we will mean only those methods that use the Jeziorski-Monkhorst ansätz, and are modified in a manner such that the Hilbert space coupled cluster system of equations is solved afresh for each state of interest.
44.Of course, one has to exercise care in extrapolating this conclusion to systems having real chemical interest. One could really ascertain the situation as well as put forth reliable conclusions once sr-MRCC code capable of treating systems of arbitrary complexity and generality are there at one's disposal.
45.T. Fang and S. Li, J. Chem. Phys. 127, 204108 (2007);
45.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;
45.T. Fang, J. Shen, and S. Li, in Recent Progress in Coupled Cluster Methods, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin, 2010).
53.Size-consistence and size-extensivity are crucial requirements to be satisfied by the approximate solutions of the quantum many-body problem.
54.Earlier numerical explorations as well as the ones that we have undertaken in the current work, encompassing a plethora of systems under a spectrum of CAS, have all equivocally revealed the absence of any numerical instability in the equations that determine the cluster amplitudes even when all the coefficients ) are being incorporated. Irregular and incomprehensible behavior of the cluster finding equations may be envisaged if numerical instability creeps in due to nearly vanishing values of . A viable way out may be conceived if one simply deletes the cluster operator corresponding to model function that invites this instability. There is a tacit difference of this from the intruder state problem that plagues the traditional SU-MRCC. While in the original SU-MRCC this problem stems out from the vanishing energy difference in the perturbative cluster amplitude expansion denominator, here it is a consequence of a vanishing reference expansion coefficient(s).
58.M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Mastunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
59.D. Feller, J. Comput. Chem. 17, 1571 (1996);
69.K. Jankowski, L. Meissner, and J. Wasilewski, Int. J. Quantum Chem. 28, 931 (1985).
109.G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Von Nostrand Reinhold, New York, 1966);
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