Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Journal of Chemical Physics

Volumn 129, Issue 7, 2008, Pages

  Shiozaki, Toru ^a,b   Kamiya, Muneaki ^a   Hirata, So ^a   Valeev, Edward F ^c  

^a University of Florida   (United States)

^b UNIVERSITY OF TOKYO   (Japan)

^c UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; CHLORINE COMPOUNDS; POLYNOMIAL APPROXIMATION; STANDARDS;

AUXILIARY BASIS SET; BRILLOUIN; COMPUTER CODING; CORRELATION ENERGIES; CORRELATION FUNCTIONS; COUPLED-CLUSTER SINGLES AND DOUBLES; PERMUTATION SYMMETRY; PERTURBATION METHODS; POINT-GROUP SYMMETRY; SECOND ORDERS; SYMBOLIC ALGEBRA;

CORRELATION METHODS;

EID: 50249127772     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2967181     Document Type: Article

References (41)

1. E. A. Hylleraas, Z. Phys. 0044-3328 10.1007/BF01375457 54, 347 (1929).
2. Explicitly Correlated Wave Functions in Chemistry and Physics, edited by, J. Rychlewski, (Kluwer, Dordrecht, 2003).
3. W. Kutzelnigg, Theor. Chim. Acta 0040-5744 10.1007/BF00527669 68, 445 (1985).
4. W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem. 0144-235X 10.1080/01442350600799921 25, 427 (2006).
5. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 0021-9606 10.1063/1.459921 94, 1985 (1991).
6. S. Ten-no, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2004.09.041 398, 56 (2004).
7. W. Klopper and C. C. M. Samson, J. Chem. Phys. 0021-9606 10.1063/1.1461814 116, 6397 (2002).
8. E. F. Valeev, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2004.07.061 395, 190 (2004).
9. S. Ten-no, J. Chem. Phys. 0021-9606 10.1063/1.1757439 121, 117 (2004).
10. H. -J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. 0021-9606 10.1063/1.2712434 126, 164102 (2007).
11. D. Yamaki, H. Koch, and S. Ten-no, J. Chem. Phys. 0021-9606 10.1063/1.2794036 127, 144104 (2007).
12. J. Noga and W. Kutzelnigg, J. Chem. Phys. 0021-9606 10.1063/1.468266 101, 7738 (1994).
13. J. Noga, W. Klopper, and W. Kutzelnigg, in Recent Advances in Computational Chemistry, edited by, R. J. Bartlett, (World Scientific, Singapore, 1997), Vol. 3.
14. J. Noga, S. Kedžuch, J. Šimunek, and S. Ten-no, J. Chem. Phys. 0021-9606 10.1063/1.2907741 128, 174103 (2008).
15. J. Noga, W. Kutzelnigg, and W. Klopper, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)87034-M 199, 497 (1992).
16. J. Noga and P. Valiron, Chem. Phys. Lett. 0009-2614 10.1016/S0009- 2614(00)00600-X 324, 166 (2000).
17. H. Fliegl, C. Hättig, and W. Klopper, J. Chem. Phys. 0021-9606 10.1063/1.2161183 124, 044112 (2006).
18. H. Fliegl, C. Hättig, and W. Klopper, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20991 106, 2306 (2006).
19. D. P. Tew, W. Klopper, C. Neiss, and C. Hättig, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b617230j 9, 1921 (2007).
20. H. Fliegl, W. Klopper, and C. Hättig, J. Chem. Phys. 0021-9606 10.1063/1.1850094 122, 084107 (2005).
21. T. B. Adler, G. Knizia, and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.2817618 127, 221106 (2007).
22. E. F. Valeev, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b713938a 10, 106 (2008).
23. M. Torheyden and E. F. Valeev, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b803620a 10, 3410 (2008).
24. E. F. Valeev and T. D. Crawford, J. Chem. Phys. 0021-9606 10.1063/1.2939577 128, 244113 (2008).
25. D. P. Tew, W. Klopper, and C. Hättig, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.12.070 452, 326 (2008).
26. D. Bokhan, S. Ten-no, and J. Noga, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b803426p 10, 3320 (2008).
27. S. Ten-no, J. Chem. Phys. 0021-9606 10.1063/1.2403853 126, 014108 (2007).
28. T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b803704n 10, 3358 (2008).
29. S. Hirata, J. Phys. Chem. A 1089-5639 10.1021/jp034596z 107, 9887 (2003).
30. C. L. Janssen, I. B. Nielsen, M. L. Leininger, E. F. Valeev, and E. T. Seidl, MPQC, the massively parallel quantum chemistry program, Version 3.0.0α, 2006.
31. S. Kedžuch, M. Milko, and J. Noga, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20744 105, 929 (2005).
32. W. Klopper, R. Röhse, and W. Kutzelnigg, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)87002-S 178, 455 (1991).
33. M. Kállay and P. R. Surján, J. Chem. Phys. 0021-9606 10.1063/1.1383290 115, 2945 (2001).
34. S. Hirata, J. Chem. Phys. 0021-9606 10.1063/1.1753556 121, 51 (2004).
35. T. P. Straatsma, NWCHEM, a computational chemistry package for parallel computers, 2003.
36. 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. 0192-8651 10.1002/jcc.20573 28, 1610 (2007).
37. A. J. May, E. F. Valeev, R. Polly, and F. R. Manby, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b507781h 7, 2710 (2005).
38. P. Pulay, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(80)80396-4 73, 393 (1980).
39. G. E. Scuseria, T. J. Lee, and H. F. Schaefer III, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(86)80461-4 130, 236 (1986).
40. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
41. W. Klopper, J. Chem. Phys. 0021-9606 10.1063/1.469351 102, 6168 (1995).