Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals

Journal of Chemical Physics

Volumn 133, Issue 10, 2010, Pages

  Hohenstein, Edward G ^a   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; DISPERSION CONTRIBUTION; DISPERSION CORRECTION; DISPERSION INTERACTION; FROZEN-CORE APPROXIMATIONS; HARTREE-FOCK; NATURAL ORBITALS; NON-COVALENT COMPLEXES; PLESSET PERTURBATION THEORY; SECOND ORDERS; SYMMETRY ADAPTED PERTURBATION THEORY; THEORETICAL STUDY; TRIPLE EXCITATION; VIRTUAL ORBITALS; VIRTUAL SPACES;

CHEMICAL BONDS; COMPLEXATION; DISPERSION (WAVES); DISPERSIONS; GROUND STATE; MOLECULAR ORBITALS;

PERTURBATION TECHNIQUES;

EID: 77956912866     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3479400     Document Type: Article

References (53)

1. P. Hobza and J. Šponer, J. Am. Chem. Soc. JACSAT 0002-7863 124, 11802 (2002). 10.1021/ja026759n
2. V. R. Cooper, T. Thonhauser, A. Puzder, E. Schroder, B. I. Lundqvist, and D. C. Langreth, J. Am. Chem. Soc. JACSAT 0002-7863 130, 1304 (2008). 10.1021/ja0761941 (Pubitemid 351171009)
3. A. Fiethen, G. Jansen, A. Hesselmann, and M. Schütz, J. Am. Chem. Soc. JACSAT 0002-7863 130, 1802 (2008). 10.1021/ja076781m (Pubitemid 351238616)
4. S. Li, V. R. Cooper, T. Thonhauser, B. I. Lundqvist, and D. C. Langreth, J. Phys. Chem. B JPCBFK 1089-5647 113, 11166 (2009). 10.1021/jp905765c
5. D. Svozil, P. Hobza, and J. Sponer, J. Phys. Chem. B JPCBFK 1089-5647 114, 1191 (2010). 10.1021/jp910788e
6. R. A. Aziz and M. J. Slaman, Mol. Phys. MOPHAM 0026-8976 58, 679 (1986). 10.1080/00268978600101501
7. T. van Mourik and J. H. van Lenthe, J. Chem. Phys. JCPSA6 0021-9606 102, 7479 (1995). 10.1063/1.469060
8. R. Podeszwa and K. Szalewicz, Chem. Phys. Lett. CHPLBC 0009-2614 412, 488 (2005). 10.1016/j.cplett.2005.07.029 (Pubitemid 41203414)
9. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Rev. Lett. PRLTAO 0031-9007 101, 115503 (2008). 10.1103/PhysRevLett.101.115503
10. A. L. Ringer and C. D. Sherrill, Chem.-Eur. J. CEUJED 0947-6539 14, 2542 (2008). 10.1002/chem.200701622
11. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 5512 (2009). 10.1039/b902015b
12. R. L. Jaffe and G. D. Smith, J. Chem. Phys. JCPSA6 0021-9606 105, 2780 (1996). 10.1063/1.472140
13. S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, and K. Tanabe, Chem. Phys. Lett. CHPLBC 0009-2614 319, 547 (2000). 10.1016/S0009-2614(00)00170-6
14. S. Tsuzuki and H. P. Lüthi, J. Chem. Phys. JCPSA6 0021-9606 114, 3949 (2001). 10.1063/1.1344891 (Pubitemid 32255018)
15. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
16. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 94, 1887 (1994). 10.1021/cr00031a008
17. B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams, in Methods and Techniques in Computational Chemistry: METECC94, edited by, E. Clementi, (STEF, Cagliari, 1993), Vol. B, p. 79.
18. E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 132, 184111 (2010). 10.1063/1.3426316
19. E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 133, 014101 (2010). 10.1063/1.3451077
20. P. O. Löwdin, Phys. Rev. PHRVAO 0031-899X 97, 1474 (1955). 10.1103/PhysRev.97.1474
21. E. R. Davidson, Rev. Mod. Phys. RMPHAT 0034-6861 44, 451 (1972). 10.1103/RevModPhys.44.451
22. P. -O. Löwdin and H. Shull, Phys. Rev. PHRVAO 0031-899X 101, 1730 (1956). 10.1103/PhysRev.101.1730
23. K. Ruedenberg, L. M. Cheung, and S. T. Elbert, Int. J. Quantum Chem. IJQCB2 0020-7608 16, 1069 (1979). 10.1002/qua.560160511
24. H. J. Aa Jensen, P. Jørgensen, H. Ågren, and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 88, 3834 (1988). 10.1063/1.453884
25. P. Pulay and T. P. Hamilton, J. Chem. Phys. JCPSA6 0021-9606 88, 4926 (1988). 10.1063/1.454704
26. J. M. Bofill and P. Pulay, J. Chem. Phys. JCPSA6 0021-9606 90, 3637 (1989). 10.1063/1.455822
27. M. L. Abrams and C. D. Sherrill, Chem. Phys. Lett. CHPLBC 0009-2614 395, 227 (2004). 10.1016/j.cplett.2004.07.081 (Pubitemid 44130440)
28. R. S. Grev and H. F. Schaefer, J. Chem. Phys. JCPSA6 0021-9606 96, 6850 (1992). 10.1063/1.462574
29. C. D. Sherrill and H. F. Schaefer, J. Phys. Chem. JPCHAX 0022-3654 100, 6069 (1996). 10.1021/jp9527719
30. M. L. Abrams and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 118, 1604 (2003). 10.1063/1.1532313
31. L. Bytautas, J. Ivanic, and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 119, 8217 (2003). 10.1063/1.1610434
32. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 121, 10905 (2004). 10.1063/1.1811603 (Pubitemid 40020630)
33. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 121, 10919 (2004). 10.1063/1.1811604 (Pubitemid 40025615)
34. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 121, 10852 (2004). 10.1063/1.1814937 (Pubitemid 40020626)
35. W. Klopper, J. Noga, H. Koch, and T. Helgaker, Theor. Chem. Acc. TCACFW 1432-881X 97, 164 (1997). 10.1007/s002140050250 (Pubitemid 127136397)
36. A. G. Taube and R. J. Bartlett, Collect. Czech. Chem. Commun. CCCCAK 0010-0765 70, 837 (2005). 10.1135/cccc20050837 (Pubitemid 41215262)
37. A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov, J. Chem. Phys. JCPSA6 0021-9606 132, 014109 (2010). 10.1063/1.3276630
38. L. Adamowicz and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 86, 6314 (1987). 10.1063/1.452468
39. P. Neogrády, M. Pitoák, and M. Urban, Mol. Phys. MOPHAM 0026-8976 103, 2141 (2005). 10.1080/00268970500096251 (Pubitemid 41647951)
40. M. Pitoák, F. Holka, P. Neogrády, and M. Urban, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 768, 79 (2006). 10.1016/j.theochem.2006.05. 018
41. M. Pitoák, P. Neogrády, J. ezáč, P. Jurečka, M. Urban, and P. Hobza, J. Chem. Theory Comput. JCTCCE 1549-9618 4, 1829 (2008). 10.1021/ct800229h
42. C. Edmiston and M. Krauss, J. Chem. Phys. JCPSA6 0021-9606 42, 1119 (1965). 10.1063/1.1696050
43. W. Meyer, Int. J. Quantum Chem., Symp. IJQSAF 0538-821X 5, 341 (1971). 10.1002/qua.560050839
44. W. Meyer, J. Chem. Phys. JCPSA6 0021-9606 58, 1017 (1973). 10.1063/1.1679283
45. F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. JCPSA6 0021-9606 130, 114108 (2009). 10.1063/1.3086717
46. F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. JCPSA6 0021-9606 131, 064103 (2009). 10.1063/1.3173827
47. K. Patkowski and K. Szalewicz, J. Chem. Phys. JCPSA6 0021-9606 127, 164103 (2007). 10.1063/1.2784391 (Pubitemid 350094824)
48. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem. JCCHDD 0192-8651 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
49. P. Jurečka, J. Šponer, J. Čern, and P. Hobza, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 1985 (2006). 10.1039/b600027d
50. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
51. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 96, 6796 (1992). 10.1063/1.462569
52. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 116, 3175 (2002). 10.1063/1.1445115 (Pubitemid 34221281)
53. T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 132, 144104 (2010). 10.1063/1.3378024