A comparison of various approaches in internally contracted multireference configuration interaction: The carbon dimer as a test case

Molecular Physics

Volumn 110, Issue 23, 2012, Pages 2963-2968

  Angeli, Celestino ^a   Cimiraglia, Renzo ^a   Pastore, Mariachiara ^b  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

Author keywords

internally contracted functions; multireference configuration interaction; multireference perturbation theory; NEVPT; the carbon dimer

Indexed keywords

CARBON DIMERS; CONTRACTED FUNCTIONS; MULTI REFERENCE CONFIGURATION INTERACTIONS; NEVPT; PERTURBATION THEORY;

BAND STRUCTURE; PERTURBATION TECHNIQUES;

CARBON;

EID: 84870293734     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.689872     Document Type: Article

References (40)

1. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
2. B. Huron, J.-P. Malrieu and P. Rancurel, J. Chem. Phys. 58, 5745 (1973).
3. R. Cimiraglia, J. Chem. Phys. 83, 1746 (1985).
4. R. Cimiraglia and M. Persico, J. Comput. Chem. 8, 39 (1987).
5. R.B. Murphy and R.P. Messmer, Chem. Phys. Lett. 183, 443 (1991).
6. K. Hirao, Chem. Phys. Lett. 190, 374 (1992).
7. P.M. Kozlowski and E.R. Davidson, J. Chem. Phys. 100, 3672 (1994).
8. W. Meyer, in Modern Theoretical Chemistry, edited by H.F. Schaefer III (Plenum, New York, 1977).
9. K. Andersson, P.A. Malmqvist, B.O. Roos, A.J. Sadlej and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
10. K. Andersson, P. Malmqvist and B.O. Roos, J. Chem. Phys. 96, 1218 (1992).
11. H.-J. Werner, Mol. Phys. 89, 645 (1996).
12. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001).
13. C. Angeli, R. Cimiraglia and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002).
14. C. Angeli, B. Bories, A. Cavallini and R. Cimiraglia, J. Chem. Phys. 124, 054108 (2006).
15. C. Angeli, M. Pastore and R. Cimiraglia, Theor. Chem. Acc. 117, 743 (2007).
16. H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988).
17. E.D. Jemmis, B. Pathak, R.B. King and H.F. Schaefer III, Chem. Commun. 22, 2164 (2006).
18. P. Su, J. Wu, J. Gu, W. Wu, S. Shaik and P.C. Hiberty, J. Chem. Theory Comput. 7, 121 (2011).
19. L.M. Abrams and C.D. Sherrill, J. Chem. Phys. 121, 9211 (2004).
20. C.D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005).
21. L.M. Abrams and C.D. Sherrill, J. Chem. Phys. 118, 1604 (2003).
22. A.D. Pradhan, H. Partridge and C.W. Bauschlicher Jr, J. Chem. Phys. 101, 3857 (1994).
23. G.H. Booth, D. Cleland, A. Thom and A. Alavi, J. Chem. Phys. 135, 084104 (2011).
24. D. Shi, X. Zhang, J. Sun and Z. Zhu, Mol. Phys. 109, 1453 (2011).
25. T.W. Schmidt and G.B. Bacskay, J. Chem. Phys. 134, 224311 (2011).
26. K.G. Dyall, J. Chem. Phys. 102, 4909 (1995).
27. C. Camacho, H. Witek and R. Cimiraglia, J. Chem. Phys. 132, 244306 (2010).
28. K.R. Shamasundar, G. Knizia and H.-J. Werner, J. Chem. Phys. 135, 054101 (2011).
29. C. Angeli and R. Cimiraglia, Comput. Phys. Commun. 166, 53 (2005).
30. C. Angeli and R. Cimiraglia, Comput. Phys. Commun. 171, 63 (2005).
31. E.A. Ballik and D.A. Ramsay, Astrophys. J. 137, 61 (1963).
32. E.A. Ballik and D.A. Ramsay, Astrophys. J. 137, 84 (1963).
33. L.D. Landau and E.M. Lifshitz, Quantum Mechanics. Non-relativistic Theory (Pergamon Press, Oxford, 1977).
34. C. Angeli, S. Borini, M. Cestari and R. Cimiraglia, J. Chem. Phys. 121, 4043 (2004).
35. H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. O'Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, MOLPRO, Version 2010.1, a package of ab initio programs, see http://www.molpro.net
36. B.O. Roos, R. Lindh, P.A. Malmqvist, V. Veryazov and P. Widmark, J. Phys. Chem. A 109, 6575 (2005).
37. B.A. Hess, Phys. Rev. A 33, 3742 (1986).
38. K.P. Huber and G. Herzberg, Molecular Specra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
39. M. Douay, R. Nietmann and P.F. Bernath, J. Mol. Spectrosc. 131, 261 (1988).
40. S.R. Langhoff and E.R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).