Generating functionals based formulation of the method of moments of coupled cluster equations

Journal of Chemical Physics

Volumn 130, Issue 8, 2009, Pages

  Kowalski, Karol ^a   Fan, Peng Dong ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER ANALYSIS; GROUND STATE;

CCSD; CLUSTER OPERATORS; COMPLETELY RENORMALIZED; CORRELATED PARTS; COUPLED CLUSTER WAVE FUNCTIONS; FUNCTIONALS; INTER-NUCLEAR DISTANCES; MOMENTS OF COUPLED CLUSTER EQUATIONS; REGULARIZATION PROCEDURES; REGULARIZATION SCHEMES; RUDIMENTARY FORMS; SINGLE BONDS; STRONG CORRELATION EFFECTS; STRONGLY CORRELATED SYSTEMS; THEORETICAL FRAMEWORKS;

METHOD OF MOMENTS;

EID: 61449125104     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3076138     Document Type: Article

References (63)

1. F. Coester, Nucl. Phys. 7, 421 (1958) 0029-5582; F. Coester and H. Kümmel, Nucl. Phys. 0550-3213 10.1016/0029-5582(60)90140-1 17, 477 (1960).
2. J. Čížek, Adv. Chem. Phys. 0065-2385 10.1002/9780470143599.ch2 14, 35 (1969); J. Čížek and J. Paldus, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560050402 5, 359 (1971); J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 1050-2947 10.1103/PhysRevA.5.50 5, 50 (1972).
3. J. Paldus and X. Li, Adv. Chem. Phys. 0065-2385 10.1002/9780470141694.ch1 110, 1 (1999).
4. T. D. Crawford and H. F. Schaefer III, Rev. Comput. Chem. 1069-3599 10.1002/9780470125915.ch2 14, 33 (2000).
5. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 0144-235X 10.1080/0144235021000053811 21, 527 (2002).
6. R. J. Bartlett and M. Musia, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.79.291 79, 291 (2007).
7. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.443164 76, 1910 (1982).
8. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.449067 83, 4041 (1985).
9. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(89)87395-6 157, 479 (1989).
10. E. F. Valeev and T. D. Crawford, J. Chem. Phys. 0021-9606 10.1063/1.2939577 128, 244113 (2008).
11. E. F. Valeev, Phys. Chem. Chem. Phys. 10, 106 (2008). 1463-9076
12. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 1050-2947 10.1103/PhysRevA.24.1668 24, 1668 (1981).
13. L. Meissner, K. Jankowski, and J. Wasilewski, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560340607 34, 535 (1988).
14. L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.457437 91, 6187 (1989); A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 0040-5744 10.1007/BF01117419 80, 335 (1991); S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.461301 95, 8227 (1991); S. A. Kucharski, A. Balková, P. G. Szalay, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.463931 97, 4289 (1992).
15. A. Balková and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.468025 101, 8972 (1994).
16. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 1050-2947 10.1103/PhysRevA.47.2738 47, 2738 (1993); P. Piecuch and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.467304 101, 5875 (1994); P. Piecuch and J. Paldus, Phys. Rev. A 1050-2947 10.1103/PhysRevA.49.3479 49, 3479 (1994).
17. X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1599283 119, 5320 (2003); X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1650327 120, 5890 (2004); X. Li and J. Paldus, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20144 99, 914 (2004).
18. K. Kowalski and P. Piecuch, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/S0166-1280(01)00470-5 547, 191 (2001); K. Kowalski and P. Piecuch, Mol. Phys. 0026-8976 10.1080/00268970412331292867 102, 2425 (2004).
19. I. Hubac, J. Pittner, and P. Carsky, J. Chem. Phys. 0021-9606 10.1063/1.481493 112, 8779 (2000); O. Demel and J. Pittner, J. Chem. Phys. 0021-9606 10.1063/1.2832865 128, 104108 (2008).
20. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 0026-8976 10.1080/002689798168448 94, 157 (1998).
21. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 0021-9606 10.1063/1.478523 110, 6171 (1999).
22. M. Hanrath, J. Chem. Phys. 0021-9606 10.1063/1.1953407 123, 084102 (2005).
23. M. Hanrath, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.01.014 420, 426 (2006).
24. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 0021-9606 10.1063/1.2743014 127, 024102 (2007); F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, J. Chem. Phys. 0021-9606 10.1063/1.2834927 128, 124104 (2008).
25. T. Fleig, L. K. Sorensen, and J. Olsen, Theor. Chem. Acc. 1432-881X 10.1007/s00214-007-0265-y 118, 347 (2007).
26. J. F. Stanton, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)01144-5 281, 130 (1997).
27. D. T. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
28. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.475961 108, 5243 (1998).
29. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)00423-1 323, 21 (2000).
30. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1286597 113, 3548 (2000).
31. S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)00020-9 353, 359 (2002).
32. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1346578 114, 3919 (2001).
33. Y. J. Bomble, J. F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 0021-9606 10.1063/1.1950567 123, 054101 (2005).
34. M. Kállay and J. Gauss, J. Chem. Phys. 0021-9606 10.1063/1.2121589 123, 214105 (2005).
35. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.2830236 128, 044110 (2008).
36. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.2830237 128, 044111 (2008).
37. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.481769 113, 18 (2000).
38. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1290609 113, 5644 (2000).
39. L. Meissner and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1373434 115, 50 (2001).
40. S. Hirata, P. -D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1814932 121, 12197 (2004).
41. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1848093 122, 074107 (2005).
42. K. Kowalski, J. Chem. Phys. 0021-9606 10.1063/1.1944723 123, 014102 (2005).
43. M. Nooijen and R. J. Le Roy, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/j.theochem.2006.05.017 768, 25 (2006).
44. P. Piecuch and M. Woch, J. Chem. Phys. 0021-9606 10.1063/1.2137318 123, 224105 (2005).
45. P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.10.116 418, 467 (2006).
46. M. Woch, J. R. Gour, and P. Piecuch, J. Phys. Chem. 111, 11359 (2007). 0022-3654
47. Y. Ge, M. S. Gordon, and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.2778419 127, 174106 (2007).
48. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.1674408 53, 2823 (1970).
49. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1848093 122, 074107 (2005).
50. P. Saxe, H. F. Schaefer III, and N. C. Handy, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(81)80187-X 79, 202 (1981).
51. S. Hirata, J. Phys. Chem. A 1089-5639 10.1021/jp034596z 107, 9887 (2003).
52. S. Hirata, J. Chem. Phys. 0021-9606 10.1063/1.1753556 121, 51 (2004).
53. S. Hirata, Theor. Chem. Acc. 1432-881X 10.1007/s00214-005-0029-5 116, 2 (2006).
54. E. J. Bylaska, W. A. de Jong, K. Kowalski, T. P. Straatsma, M. Valiev, NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 5.0, 2006, Pacific Northwest National Laboratory, Richland, WA 99352-0999, USA.
55. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
56. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.1677527 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 0040-5744 10.1007/BF00533485 28, 213 (1973).
57. X. -Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2868768 128, 144119 (2008).
58. M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 0021-9606 10.1063/1.1804498 121, 9211 (2004).
59. C. D. Sherrill and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1867379 122, 124104 (2005).
60. H. Larsen, J. Olsen, P. Jorgensen, and O. Christiansen, J. Chem. Phys. 113, 6677 (2000). 0021-9606
61. M. Musia and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1926273 122, 224102 (2005).
62. S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.1383589 115, 2014 (2001).
63. S. R. Gwaltney, G. J. O. Beran, and M. Head-Gordon, in Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olow Löwdin, edited by, E. J. Brändas, and, E. S. Kryachko, (Kluwer, Dordrecht, 2003), Vol. 1, pp. 433-457.