Calculations of potential energy surfaces using Monte Carlo configuration interaction

Journal of Chemical Physics

Volumn 137, Issue 19, 2012, Pages

  Coe, Jeremy P ^a   Taylor, Daniel J ^a   Paterson, Martin J ^a  

^a HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; COMPUTATIONAL WORK; CONFIGURATION INTERACTIONS; FULL CONFIGURATION INTERACTION; HYDROGEN ATOMS; MONTE CARLO; POTENTIAL CURVES; POTENTIAL ENERGY CURVES; QUALITATIVE FEATURES; SINGLE-POINT ENERGY; SMALL MOLECULES;

ETHYLENE; HYDROGEN; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SOFTWARE TESTING;

MONTE CARLO METHODS;

EID: 84870183755     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767052     Document Type: Article

References (40)

1. J. P. Coe and M. J. Paterson, Novel truncated and stochastic approaches to configuration interaction., in Recent Research Developments in Chemical Physics (Transworld Research Network, Kerala, India, 2012), Vol. 6, pp. 41-65.
2. L. Bytautas and K. Ruedenberg, Chem. Phys. 356, 64 (2009). 10.1016/j.chemphys.2008.11.021
3. M. C. Troparevsky and A. Franceschetti, J. Phys.: Condens. Matter 20, 055211 (2008). 10.1088/0953-8984/20/5/055211 (Pubitemid 351622692)
4. K. Boguslawski, K. H. Marti, and M. Reiher, J. Chem. Phys. 134, 224101 (2011). 10.1063/1.3596482
5. R. J. Harrison, J. Chem. Phys. 94, 5021 (1991). 10.1063/1.460537
6. J. C. Greer, J. Chem. Phys. 103, 1821 (1995). 10.1063/1.469756
7. L. Tong, M. Nolan, T. Cheng, and J. C. Greer, Comput. Phys. Commun. 131, 142 (2000). 10.1016/S0010-4655(00)00119-3
8. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, 2009);
9. T. D. Crawford and H. F. Schaefer III, An introduction to coupled cluster theory for computational chemists., in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley-VCH, New York, 2000), Vol. 14, pp. 33-136.
10. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
11. P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981). 10.1063/1.441359
12. J. C. Greer, J. Chem. Phys. 103, 7996 (1995). 10.1063/1.470218
13. J. A. Larsson, L. Tong, T. Cheng, M. Nolan, and J. C. Greer, J. Chem. Phys. 114, 15 (2001). 10.1063/1.1328394 (Pubitemid 32088354)
14. W. Gyrffy, R. J. Bartlett, and J. C. Greer, J. Chem. Phys. 129, 064103 (2008). 10.1063/1.2965529
15. S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999). 10.1063/1.478295
16. J. Paldus, J. Chem. Phys. 46, 2769 (1967). 10.1063/1.1841112
17. F. E. Harris, J. Chem. Phys. 61, 5321 (1974). 10.1063/1.1681883
18. H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
19. X. Li and J. Paldus, J. Chem. Phys. 103, 1024 (1995). 10.1063/1.469812
20. A. Dutta and C. D. Sherrill, J. Chem. Phys. 118, 1610 (2003). 10.1063/1.1531658
21. M. L. Abrams and C. D. Sherrill, J. Phys. Chem. A 107, 5611 (2003). 10.1021/jp034669e
22. J. S. Sears and C. D. Sherrill, Mol. Phys. 103, 803 (2005). 10.1080/00268970412331333023 (Pubitemid 41679219)
23. M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 121, 9211 (2004). 10.1063/1.1804498 (Pubitemid 40001685)
24. C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005). 10.1063/1.1867379 (Pubitemid 40552469)
25. G. H. Booth, D. Cleland, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 135, 084104 (2011). 10.1063/1.3624383
26. L. Bytautas, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. 127, 164317 (2007). 10.1063/1.2800017 (Pubitemid 350094855)
27. D. I. Lyakh, V. V. Ivanov, and L. Adamowicz, Mol. Phys. 105, 1335 (2007). 10.1080/00268970701332539 (Pubitemid 47245170)
28. H. Larsen, J. Olsen, P. Jorgensen, and O. Christiansen, J. Chem. Phys. 113, 6677 (2000). 10.1063/1.1311294 (Pubitemid 32027290)
29. S. R. Gwaltney, E. F. C. Byrd, T. V. Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002). 10.1016/S0009-2614(02)00020-9
30. G. K.-L. Chan, M. Kallay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004). 10.1063/1.1783212
31. G. K.-L. Chan and S. Sharma, Annu. Rev. Phys. Chem. 62, 465 (2011). 10.1146/annurev-physchem-032210-103338
32. S. Das, D. Mukherjee, and M. Kállay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
33. E. Rossi, G. L. Bendazzoli, S. Evangelisti, and D. Maynau, Chem. Phys. Lett. 310, 530 (1999). 10.1016/S0009-2614(99)00791-5
34. G. D. Purvis III, R. Shepard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983). 10.1002/qua.560230307
35. F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011). 10.1063/1.3559149
36. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111, 315 (1984). 10.1016/0009-2614(84)85513-X
37. P. J. Knowles and N. C. Handy, Comput. Phys. Commun. 54, 75 (1989). 10.1016/0010-4655(89)90033-7
38. J. Hachmann, W. Cardoen, and G. K.-L. Chan, J. Chem. Phys. 125, 144101 (2006). 10.1063/1.2345196 (Pubitemid 44570767)
39. M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011). 10.1063/1.3582792
40. R. K. Chaudhuri, K. F. Freed, S. Chattopadhyay, and U. S. Mahapatra, J. Chem. Phys. 128, 144304 (2008). 10.1063/1.2837662 (Pubitemid 351537161)