A local contracted treatment of single and double excitations

Journal of Chemical Physics

Volumn 129, Issue 16, 2008, Pages

  Reinhardt, P ^a   Zhang, H ^b   Ma, J ^b   Malrieu, J P ^c  

^a SORBONNE UNIVERSITÉ   (France)

^b NANJING UNIVERSITY   (China)

^c European Theoretical Spectroscopy Facility   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR PHYSICS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SURFACE STRUCTURE;

CLUSTER CALCULATIONS; CONFIGURATION INTERACTIONS; DIAGONAL ELEMENTS; DIAGONALIZATION; DOUBLE EXCITATIONS; EFFICIENT ALGORITHMS; EIGENVALUE; ELECTRON PAIRS; IONIC SYSTEMS; LINEAR SCALING; NUMERICAL TESTS; UPPER BOUNDS;

MOLECULES;

EID: 55349110273     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2996126     Document Type: Article

References (39)

1. S. F. Boys, Rev. Mod. Phys. 32, 285 (1960).
2. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.35.457 35, 457 (1963).
3. J. Pipek and P. Mezey, J. Chim. Phys. 90, 4916 (1989).
4. R. Lefebvre and C. M. Moser, J. Chim. Phys. 53, 393 (1956) (in French) 0021-7689; R. Lefebvre, Acad. Sci., Paris, C. R. 240, 1094 (1955).
5. J. -P. Daudey, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(74)80185-5 24, 574 (1974).
6. P. Reinhardt, J. -P. Malrieu, A. Povill, and J. Rubio, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)70:1<167::AID-QUA14>3.0.CO;2- C 70, 167 (1998).
7. D. Maynau, S. Evangelisti, N. Guihery, C. J. Calzado, and J. -P. Malrieu, J. Chem. Phys. 0021-9606 10.1063/1.1476312 116, 10060 (2002).
8. P. Reinhardt, J. -P. Piquemal, and A. Savin, " Fragment-localized Kohn-Sham orbitals via a singles-CI procedure and application to local properties and intermolecular energy decomposition analysis.," J. Chem. Theory Comput. (in press). 1549-9618
9. S. Sbø and P. Pulay, J. Chem. Phys. 0021-9606 10.1063/1.452293 86, 914 (1987).
10. R. Ahlrichs, H. Lischka, V. Staemmler, and W. Kutzelnigg, J. Chem. Phys. 0021-9606 10.1063/1.430637 62, 1225 (1975).
11. W. Förner, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560430206 43, 221 (1992).
12. M. Schütz, G. Hetzer, and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.479957 111, 5691 (1999).
13. M. Schütz, J. Chem. Phys. 0021-9606 10.1063/1.1470497 116, 8772 (2002).
14. T. Chwee, A. B. Szilva, R. Lindh, and E. A. Carter, J. Chem. Phys. 0021-9606 10.1063/1.2937443 128, 224106 (2008).
15. P. E. Maslen and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.477392 109, 7093 (1998).
16. A. Shukla, M. Dolg, H. Stoll, and P. Fulde, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)01067-6 262, 213 (1996).
17. B. Paulus, Phys. Rep. 0370-1573 10.1016/j.physrep.2006.01.003 428, 1 (2006).
18. H. Stoll, Phys. Rev. B 0163-1829 10.1103/PhysRevB.46.6700 46, 6700 (1992).
19. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 0192-8651 10.1002/jcc.10003 23, 237 (2002).
20. S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 0021-9606 10.1063/1.2244566 125, 074109 (2006).
21. L. Maschio, D. Usvyat, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B 0163-1829 10.1103/PhysRevB.76.075101 76, 075101 (2007).
22. J. -P. Malrieu and D. Maynau, J. Chem. Phys. 75, 31 (1978). 0021-7689
23. A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (MacMillan, New York, 1982).
24. R. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)87388-3 143, 413 (1988).
25. P. G. Szalay, in Recent Advances in Coupled-Cluster Methods, edited by, R. J. Bartlett, (World Scientific, Singapore, 1997), p. 81.
26. L. Meissner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)87431-1 146, 204 (1988).
27. P. G. Szalay and R. L. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)85670-J 214, 481 (1993).
28. L. Füsti-Molnar and P. G. Szalay, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00672-0 258, 400 (1996).
29. W. Meyer, J. Chem. Phys. 0021-9606 10.1063/1.432551 64, 2901 (1976).
30. W. Kutzelnigg, in Methods of Electronic Structure Theory, edited by, H. F. Schaefer, (Plenum, New York, 1977), p. 129.
31. J. -P. Daudey, J. -.L. Heully, and J. -P. Malrieu, J. Chem. Phys. 0021-9606 10.1063/1.465368 99, 1240 (1993).
32. J. Sanchez-Marin, I. Nebot-Gil, J. -P. Malrieu, J. -L. Heully, and D. Maynau, Theor. Chim. Acta 0040-5744 10.1007/BF02335465 95, 215 (1996).
33. G. Scuseria and P. Y. Ayala, J. Chem. Phys. 0021-9606 10.1063/1.480174 111, 8330 (1999).
34. D. Kats, D. Usyvat, and M. Schütz, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b802993h 10, 3430 (2008).
35. W. Kohn, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)89056-N 208, 167 (1993).
36. P. Reinhardt and J. -P. Malrieu, J. Chem. Phys. 0021-9606 10.1063/1.477385 109, 7632 (1998).
37. See EPAPS Document No. E-JCPSA6-129-024839 for detailed development of the matrix elements. For more information on EPAPS, see http://www.aip.org/ pubservs/epaps.html.
38. J. Rubio, A. Povill, J. -P. Malrieu, and P. Reinhardt, J. Chem. Phys. 0021-9606 10.1063/1.474161 107, 10044 (1997).
39. J. -P. Piquemal, R. Chelli, P. Procacci, and N. Gresh, J. Phys. Chem. A 1089-5639 10.1021/jp072687g 111, 8170 (2007).