Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods

Journal of Chemical Physics

Volumn 135, Issue 8, 2011, Pages

  Booth, George H ^a   Cleland, Deidre ^a   Thom, Alex J W ^a,b   Alavi, Ali ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BINDING CURVES; CARBON DIMERS; CCSD; COMPUTATIONAL EFFORT; CONVERGENCE PROPERTIES; DISSOCIATION REACTIONS; FULL CONFIGURATION INTERACTION; MOLECULAR SYSTEMS; MULTIPLE BONDS; POINT GROUP SYMMETRY; QUANTUM MONTE CARLO; QUANTUM MONTE CARLO METHODS; SLATER DETERMINANTS; STATE OF THE ART; STOCHASTIC DYNAMICS;

DIMERS; DISSOCIATION; ELECTRONIC STRUCTURE;

MONTE CARLO METHODS;

EID: 80052403222     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624383     Document Type: Article

References (56)

1. M. Abrams and C. D. Sherrill, J. Chem. Phys. 121, 9211 (2004). 10.1063/1.1804498
2. P. Su, J. Wu, J. Gu, W. Wu, S. Shaik, and P. C. Hiberty, J. Chem. Theory Comput. 7, 121 (2011). 10.1021/ct100577v
3. D. E. Motaung, M. K. Moodley, E. Manikandan, and N. J. Coville, J. Appl. Phys. 107, 044308 (2010). 10.1063/1.3311563
4. A. Van Orden and R. J. Saykally, Chem. Rev. 98, 2313 (1998). 10.1021/cr970086n
5. R. S. V. G. Klochkova and V. E. Panchuk, Astron. Lett. 26, 88 (2000). 10.1134/1.20372
6. P. M. Kowalski, Astron. Astrophys. 519 (2010). 10.1051/0004-6361/ 201015238
7. C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005). 10.1063/1.1867379
8. G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 10.1063/1.3193710
9. G. H. Booth and A. Alavi, J. Chem. Phys. 132, 174104 (2010). 10.1063/1.3407895
10. D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 10.1063/1.3302277
11. D. M. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 134, 024112 (2011). 10.1063/1.3525712
12. A. Varandas, J. Chem. Phys. 129, 234103 (2008). 10.1063/1.3036115
13. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111, 315 (1984). 10.1016/0009-2614(84)85513-X
14. J. Olsen, B. Roos, P. Jürgensen, and H. Jensen, J. Chem. Phys. 89, 2185 (1988). 10.1063/1.455063
15. G. Bendazzoli and S. Evangelisti, J. Chem. Phys. 98, 3141 (1993). 10.1063/1.464087
16. S. Zarrabian, C. Sarma, and J. Paldus, Chem. Phys. Lett. 155, 183 (1989). 10.1016/0009-2614(89)85346-1
17. J. Cizek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971). 10.1002/qua.560050402
18. W. Kutzelnigg and D. Mukherjee, Phys. Rev. A 71, 022502 (2005). 10.1103/PhysRevA.71.022502
19. A. J. W. Thom, Phys. Rev. Lett. 105, 263004 (2010). 10.1103/PhysRevLett. 105.263004
20. D. I. Lyakh and R. J. Bartlett, J. Chem. Phys. 133 (2010). 10.1063/1.3515476
21. D. Mazziotti, Phys. Rev. A 76, 052502 (2007). 10.1103/PhysRevA.76.052502
22. S. White, Phys. Rev. Lett. 69, 2863 (1992). 10.1103/PhysRevLett.69.2863
23. J. Yang, Y. Kurashige, F. R. Manby, and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011). 10.1063/1.3528935
24. B. Roos and P. Taylor, J. Chem. Phys. 48, 157 (1980). 10.1016/0301-0104(80)80045-0
25. K. Andersson, P. Malmqvist, and B. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
26. H. Werner and P. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
27. J. Greer, J. Chem. Phys. 103, 1821 (1995). 10.1063/1.469756
28. M. Troparevsky and A. Franceschetti, J. Phys.: Condens. Matter 20, 055211 (2008). 10.1088/0953-8984/20/5/055211
29. M. Sambataro, D. Gambacurta, and L. Lo Monaco, Phys. Rev. B 83, 045102 (2011). 10.1103/PhysRevB.83.045102
30. A. O. Mitrushenkov and Y. Y. Dmitriev, Chem. Phys. Lett. 235, 410 (1995). 10.1016/0009-2614(95)00087-K
31. A. L. Wulfov, Chem. Phys. Lett. 255, 300 (1996). 10.1016/0009-2614(96) 00392-2
32. J. Watts and R. Bartlett, J. Chem. Phys. 96, 6073 (1992). 10.1063/1.462649
33. Y. G. Khait, W. Jiang, and M. R. Hoffmann, Chem. Phys. Lett. 493, 1 (2010). 10.1016/j.cplett.2010.04.060
34. W. Jiang and A. K. Wilson, J. Chem. Phys. 134, 034101 (2011). 10.1063/1.3514031
35. S. Fahy and D. Hamann, Phys. Rev. B 43, 765 (1991). 10.1103/PhysRevB.43. 765
36. W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 127, 144101 (2007). 10.1063/1.2770707
37. W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 124, 224101 (2006). 10.1063/1.2200885
38. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003). 10.1103/PhysRevLett.90.136401
39. W. Purwanto, S. Zhang, and H. Krakauer, J. Chem. Phys. 130, 094107 (2009). 10.1063/1.3077920
40. S. Zhang, J. Carlson, and J. Gubernatis, Phys. Rev. B 55, 7464 (1997). 10.1103/PhysRevB.55.7464
41. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 122, 154110 (2005). 10.1063/1.1869493
42. L. Bytautas, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. 127, 164317 (2007). 10.1063/1.2800017
43. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio, R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
44. J. C. Slater, Phys. Rev. 34, 1293 (1929). 10.1103/PhysRev.34.1293
45. E. U. Condon, Phys. Rev. 36, 1121 (1930). 10.1103/PhysRev.36.1121
46. D. M. Brink and G. R. Satchler, Angular Momentum, 3rd ed. (Clarendon, Oxford, 1994).
47. I. Shavitt, Isr. J. Chem. 33, 357 (1993).
48. T. Helgaker, P. Jürgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
49. T. H. Dunning, Jr. , J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
50. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994). 10.1016/0009-2614(94)00815-9
51. M. Douay, R. Nietmann, and P. Bernath, J. Mol. Spectrosc. 131, 250 (1988). 10.1016/0022-2852(88)90236-6
52. P. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988). 10.1016/0009-2614(88)87412-8
53. M. Martin, J. Photochem. Photobiol. A 66, 263 (1992). 10.1016/1010-6030(92)80001-C
54. E. Ballik and D. Ramsay, Astrophys. J. 137, 84 (1963). 10.1086/147486
55. W. Weltner and R. J. Van Zee, Chem. Rev. 89, 1713 (1989). 10.1021/cr00098a005
56. G. Herzberg, Spectra of Diatomic Molecules, Molecular Spectra and Molecular Structure (Krieger, Malabar, FL, 1991), Vol. 1.