Local properties of quantum chemical systems: The LoProp approach

Journal of Chemical Physics

Volumn 121, Issue 10, 2004, Pages 4494-4500

  Gagliardi, Laura ^a   Lindh, Roland ^b   Karlström, Gunnar ^b  

^a Dept of Phys Chem F Accascina ^*  (Italy)

^b CHEMICAL CENTER   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CARBON; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; HYDROGEN; MATRIX ALGEBRA; NAPHTHALENE; PARAFFINS; POLARIZATION;

ATOMS IN MOLECULES (AIM) METHOD; ELECTRONIC STATES; MOLECULAR SYSTEMS; QUANTUM CHEMICAL SYSTEMS;

QUANTUM THEORY;

EID: 4644298111     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1778131     Document Type: Article

References (26)

1. R. S. Mulliken, J. Chem. Phys. 36, 3428 (1962).
2. P.-O. Löwdin, Adv. Quantum Chem. 5, 185 (1970).
3. A. J. Stone, Chem. Phys. Lett. 83, 233 (1981).
4. D. E. Williams, Rev. Comput. Chem. 2, 219 (1991).
5. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem. 97, 10269 (1993).
6. C. A. Reynolds, J. W. Essex, and W. G. Richards, J. Am. Chem. Soc. 114, 9075 (1992).
7. R. F. W. Bader, Atoms in Molecules (Clarendon Press, Oxford, 1990).
8. R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991).
9. C. Mei, K. E. Edgecombe, V. H. Smith, Jr., and A. Heilingbrunner, Int. J. Quantum Chem. 48, 287 (1993).
10. J. Cioslowski, J. Am. Chem. Soc. 111, 8333 (1989).
11. M. B. Ferraro, M. C. Caputo, and P. Lazzeretti, J. Chem. Phys. 109, 2987 (1988).
12. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
13. G. Karlström, Proceedings of the Fifth Seminar on Computational Methods in Quantum Chemistry, edited by P. T. van Duijnen and W. C. Nieuwpoort (Max-Plank-Institut für Physik und Astrophysik, The Netherlands, 1981), p. 353.
14. S. W. Rick and S. J. Stuart, Rev. Comput. Chem. 18, 89 (2002).
15. G. Karlström, Theor. Chim. Acta 60, 535 (1982).
16. A. J. Stone, Mol. Phys. 56, 1065 (1985).
17. G. J. Williams and A. J. Stone, J. Chem. Phys. 119, 4620 (2003).
18. P. N. Day, J. H. Jensen, and M. S. Gordon, J. Chem. Phys. 105, 1968 (1996).
19. J. E. Rice and R. D. Amos, Chem. Phys. Lett. 122, 585 (1985).
20. K. Andersson, M. Barysz, A. Bernhardsson et al., MOLCAS Version 6.0, Department of Theor. Chem., Chem. Center, University of Lund, P.O.B. 124, S-221 00 Lund, Sweden, Lund (2003).
21. G. Karlström, R. Lindh, and P.-Å. Malmqvist, Comput. Mater. Sci. 28, 222 (2003).
22. K. Pierloot, B. Dumez, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta 90, 87 (1995).
23. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
24. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
25. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
26. J. E. H. Haverkort, F. Baas, and J. J. M. Beenakker, Chem. Phys. 79, 105 (1983).