Performance of the general-model-space state-universal coupled-cluster method

Journal of Chemical Physics

Volumn 120, Issue 13, 2004, Pages 5890-5902

  Li, Xiangzhu ^a   Paldus, Josef ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ERROR ANALYSIS; GROUND STATE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PERFORMANCE; POSITIVE IONS;

EXCITATION ENERGIES; GROUND STATE CONFIGURATION;

ELECTRONIC STRUCTURE;

EID: 1942534985     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1650327     Document Type: Review

References (85)

1. J. Hubbard, Proc. R. Soc. (London) A 240, 539 (1957); 243, 336 (1958); 244, 199 (1958); F. Coester, Nucl. Phys. 7, 421 (1958); F. Coester and H. Kümmel, ibid. 17, 477 (1960).
2. J. Hubbard, Proc. R. Soc. (London) A 240, 539 (1957); 243, 336 (1958); 244, 199 (1958); F. Coester, Nucl. Phys. 7, 421 (1958); F. Coester and H. Kümmel, ibid. 17, 477 (1960).
3. J. Hubbard, Proc. R. Soc. (London) A 240, 539 (1957); 243, 336 (1958); 244, 199 (1958); F. Coester, Nucl. Phys. 7, 421 (1958); F. Coester and H. Kümmel, ibid. 17, 477 (1960).
4. J. Hubbard, Proc. R. Soc. (London) A 240, 539 (1957); 243, 336 (1958); 244, 199 (1958); F. Coester, Nucl. Phys. 7, 421 (1958); F. Coester and H. Kümmel, ibid. 17, 477 (1960).
5. J. Hubbard, Proc. R. Soc. (London) A 240, 539 (1957); 243, 336 (1958); 244, 199 (1958); F. Coester, Nucl. Phys. 7, 421 (1958); F. Coester and H. Kümmel, ibid. 17, 477 (1960).
6. J. Cížek, J. Chem. Phys. 45, 4256 (1966); Adv. Chem. Phys. 14, 35 (1969); J. Cížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971); J. Paldus, J. Cížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
7. J. Cížek, J. Chem. Phys. 45, 4256 (1966); Adv. Chem. Phys. 14, 35 (1969); J. Cížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971); J. Paldus, J. Cížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
8. J. Cížek, J. Chem. Phys. 45, 4256 (1966); Adv. Chem. Phys. 14, 35 (1969); J. Cížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971); J. Paldus, J. Cížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
9. J. Cížek, J. Chem. Phys. 45, 4256 (1966); Adv. Chem. Phys. 14, 35 (1969); J. Cížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971); J. Paldus, J. Cížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
10. R. J. Bartlett, in Modern Electronic Structure Theory, Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 1047-1131.
11. Recent Advances in Computational Chemistry, edited by R. J. Bartlett (World Scientific, Singapore, 1997), Vol. 3.
12. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
13. J. Paldus, in Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, Chichester, 2003), Vol. 2, Part 3, Chap. 19, pp. 272-313.
14. K. Raghavachari, J. Chem. Phys. 82, 4607 (1985); M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, ibid. 83, 4041 (1985); K. Raghavachari, G. W. Truck, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
15. K. Raghavachari, J. Chem. Phys. 82, 4607 (1985); M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, ibid. 83, 4041 (1985); K. Raghavachari, G. W. Truck, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
16. K. Raghavachari, J. Chem. Phys. 82, 4607 (1985); M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, ibid. 83, 4041 (1985); K. Raghavachari, G. W. Truck, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
17. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Dordrecht, 1995), pp. 47-108.
18. P. Piecuch, A. E. Kondo, V. Spirko, and J. Paldus, J. Chem. Phys. 104, 4699 (1996).
19. X. Li and J. Paldus, J. Chem. Phys. 115, 5774 (2001).
20. I. Lindgren, Int. J. Quantum Chem., Quantum Chem. Symp. 12, 33 (1978).
21. I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1982); I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987); D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989).
22. I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1982); I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987); D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989).
23. I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1982); I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987); D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989).
24. B. Jeziorski and J. Paldus, J. Chem. Phys. 90, 2714 (1989).
25. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
26. K. Jankowski and P. Malinowski, J. Phys. B 27, 1287 (1994).
27. J. Paldus, P. Piecuch, B. Jeziorski, and L. Pylypow, in Recent Progress in Many-Body Theories, edited by T. L. Ainsworth et al. (Plenum, New York, 1992), Vol. 3, pp. 287-303; J. Paldus, L. Pylypow, and B. Jeziorski, in Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, edited by U. Kaldor (Springer, Berlin, 1989), Vol. 52, pp. 151-170; J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, ibid. 49, 3479 (1994), and references therein.
28. J. Paldus, P. Piecuch, B. Jeziorski, and L. Pylypow, in Recent Progress in Many-Body Theories, edited by T. L. Ainsworth et al. (Plenum, New York, 1992), Vol. 3, pp. 287-303; J. Paldus, L. Pylypow, and B. Jeziorski, in Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, edited by U. Kaldor (Springer, Berlin, 1989), Vol. 52, pp. 151-170; J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, ibid. 49, 3479 (1994), and references therein.
29. J. Paldus, P. Piecuch, B. Jeziorski, and L. Pylypow, in Recent Progress in Many-Body Theories, edited by T. L. Ainsworth et al. (Plenum, New York, 1992), Vol. 3, pp. 287-303; J. Paldus, L. Pylypow, and B. Jeziorski, in Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, edited by U. Kaldor (Springer, Berlin, 1989), Vol. 52, pp. 151-170; J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, ibid. 49, 3479 (1994), and references therein.
30. J. Paldus, P. Piecuch, B. Jeziorski, and L. Pylypow, in Recent Progress in Many-Body Theories, edited by T. L. Ainsworth et al. (Plenum, New York, 1992), Vol. 3, pp. 287-303; J. Paldus, L. Pylypow, and B. Jeziorski, in Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, edited by U. Kaldor (Springer, Berlin, 1989), Vol. 52, pp. 151-170; J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, ibid. 49, 3479 (1994), and references therein.
31. 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.
32. J. Paldus, in Relativistic and Correlation Effects in Molecules and Solids, NATO ASI Series B: Physics, edited by G. L. Malli (Plenum, New York, 1994), Vol. 318, pp. 207-282.
33. L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 91, 6187 (1989); L. Meissner and R. J. Bartlett, ibid. 92, 561 (1990).
34. L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 91, 6187 (1989); L. Meissner and R. J. Bartlett, ibid. 92, 561 (1990).
35. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003). There are two misprints in this paper: The second term on the right-hand side of Eq. (83) and the last term in Eq. (87) should have the plus sign.
36. X. Li and J. Paldus, J. Chem. Phys. 119, 5346 (2003).
37. J. Paldus and J. Planelles. Theor. Chim. Acta 89, 13 (1994).
38. L. Z. Stolarczyk, Chem. Phys. Lett. 217, 1 (1994).
39. J. Planelles, J. Paldus, and X. Li, Theor. Chim. Acta 89, 33 (1994); 89, 59 (1994).
40. J. Planelles, J. Paldus, and X. Li, Theor. Chim. Acta 89, 33 (1994); 89, 59 (1994).
41. G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997); X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997); G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998); J. Planelles, G. Peris, and J. Paldus, Int. J. Quantum Chem. 77, 693 (2000).
42. G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997); X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997); G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998); J. Planelles, G. Peris, and J. Paldus, Int. J. Quantum Chem. 77, 693 (2000).
43. G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997); X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997); G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998); J. Planelles, G. Peris, and J. Paldus, Int. J. Quantum Chem. 77, 693 (2000).
44. G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997); X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997); G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998); J. Planelles, G. Peris, and J. Paldus, Int. J. Quantum Chem. 77, 693 (2000).
45. X. Li and J. Paldus, J. Chem. Phys. 119, 5334 (2003).
46. J. Paldus and X. Li, Collect. Czech, Chem. Commun 60, 90 (2004).
47. X. Li and J. Paldus, Int. J. Quantum Chem. (in press).
48. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
49. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997).
50. X. Li and J. Paldus, J. Chem. Phys. 108, 637 (1998).
51. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999); 113, 9966 (2000); Chem. Phys. Lett. 286, 145 (1998); Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000).
52. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999); 113, 9966 (2000); Chem. Phys. Lett. 286, 145 (1998); Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000).
53. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999); 113, 9966 (2000); Chem. Phys. Lett. 286, 145 (1998); Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000).
54. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999); 113, 9966 (2000); Chem. Phys. Lett. 286, 145 (1998); Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000).
55. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999); 113, 9966 (2000); Chem. Phys. Lett. 286, 145 (1998); Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000).
56. J. Paldus and X. Li, in Correlation and Localization, Topics in Current Chemistry, edited by P. R. Surján (Springer, Berlin, 1999), Vol. 203, pp. 1-20; in Advances in Quantum Many-Body Theory, edited by R. F. Bishop et al. (World Scientific, Singapore, 2002), Vol. 5, pp. 393-404; X. Li and J. Paldus, in Low-Lying Potential-Energy Surfaces, ACS Symposium Series No. 828, edited by M. R. Hoffmann and K. G. Dyall (ACS Books, Washington, 2002), pp. 10-30.
57. J. Paldus and X. Li, in Correlation and Localization, Topics in Current Chemistry, edited by P. R. Surján (Springer, Berlin, 1999), Vol. 203, pp. 1-20; in Advances in Quantum Many-Body Theory, edited by R. F. Bishop et al. (World Scientific, Singapore, 2002), Vol. 5, pp. 393-404; X. Li and J. Paldus, in Low-Lying Potential-Energy Surfaces, ACS Symposium Series No. 828, edited by M. R. Hoffmann and K. G. Dyall (ACS Books, Washington, 2002), pp. 10-30.
58. J. Paldus and X. Li, in Correlation and Localization, Topics in Current Chemistry, edited by P. R. Surján (Springer, Berlin, 1999), Vol. 203, pp. 1-20; in Advances in Quantum Many-Body Theory, edited by R. F. Bishop et al. (World Scientific, Singapore, 2002), Vol. 5, pp. 393-404; X. Li and J. Paldus, in Low-Lying Potential-Energy Surfaces, ACS Symposium Series No. 828, edited by M. R. Hoffmann and K. G. Dyall (ACS Books, Washington, 2002), pp. 10-30.
59. J. Paldus and X. Li, J. Chem. Phys. 118, 6769 (2003).
60. J. Paldus, X. Li, and N. D. K. Petraco, J. Math. Chem. (to be published).
61. K. Kowalski and K. Jankowski, Phys. Rev. Lett. 81, 1195 (1998); Chem. Phys. Lett. 290, 130 (1998).
62. K. Kowalski and K. Jankowski, Phys. Rev. Lett. 81, 1195 (1998); Chem. Phys. Lett. 290, 130 (1998).
63. The Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
64. The GAMESS system of programs by M. Dupuis, D. Spangler, and J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog (University of California, Berkeley, CA, 1980), Program QG01; M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
65. The GAMESS system of programs by M. Dupuis, D. Spangler, and J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog (University of California, Berkeley, CA, 1980), Program QG01; M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
66. J. Olsen, A. M. Sanchez de Meras, H. J. Aa. Jensen, and P. Jørgensen, Chem. Phys. Lett. 154, 380 (1984).
67. H. Koch, H. J. Aa. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990).
68. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
69. X. Li and J. Paldus, J. Chem. Phys. 104, 9555 (1996).
70. X. Li and J. Paldus, J. Chem. Phys. 191, 8812 (1994); B. Jeziorski, J. Paldus, and P. Jankowski, Int. J. Quantum Chem. 56, 129 (1995).
71. X. Li and J. Paldus, J. Chem. Phys. 191, 8812 (1994); B. Jeziorski, J. Paldus, and P. Jankowski, Int. J. Quantum Chem. 56, 129 (1995).
72. X. Li and J. Paldus, J. Chem. Phys. 115, 5759 (2001).
73. B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988).
74. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); P. Piecuch, R. Toboła, and J. Paldus, Chem. Phys. Lett. 210, 243 (1993); X. Li, P. Piecuch, and J. Paldus, ibid. 224, 267 (1994); P. Piecuch, X. Li, and J. Paldus, ibid. 230, 377 (1994); P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
75. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); P. Piecuch, R. Toboła, and J. Paldus, Chem. Phys. Lett. 210, 243 (1993); X. Li, P. Piecuch, and J. Paldus, ibid. 224, 267 (1994); P. Piecuch, X. Li, and J. Paldus, ibid. 230, 377 (1994); P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
76. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); P. Piecuch, R. Toboła, and J. Paldus, Chem. Phys. Lett. 210, 243 (1993); X. Li, P. Piecuch, and J. Paldus, ibid. 224, 267 (1994); P. Piecuch, X. Li, and J. Paldus, ibid. 230, 377 (1994); P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
77. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); P. Piecuch, R. Toboła, and J. Paldus, Chem. Phys. Lett. 210, 243 (1993); X. Li, P. Piecuch, and J. Paldus, ibid. 224, 267 (1994); P. Piecuch, X. Li, and J. Paldus, ibid. 230, 377 (1994); P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
78. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); P. Piecuch, R. Toboła, and J. Paldus, Chem. Phys. Lett. 210, 243 (1993); X. Li, P. Piecuch, and J. Paldus, ibid. 224, 267 (1994); P. Piecuch, X. Li, and J. Paldus, ibid. 230, 377 (1994); P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
79. A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 80, 335 (1991).
80. A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).
81. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 2000), Vol. 5, pp. 1-104; K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18, 5644 (2000); J. Mol. Struct.: THEOCHEM 547, 191 (2001), and references therein.
82. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 2000), Vol. 5, pp. 1-104; K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18, 5644 (2000); J. Mol. Struct.: THEOCHEM 547, 191 (2001), and references therein.
83. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 2000), Vol. 5, pp. 1-104; K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18, 5644 (2000); J. Mol. Struct.: THEOCHEM 547, 191 (2001), and references therein.
84. X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002); 118, 2470 (2003).
85. X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002); 118, 2470 (2003).