Extension of SCF and DFT versions of chemical hamiltonian approach to N interacting subsystems and an algorithm for their efficient implementation

Journal of Computational Chemistry

Volumn 18, Issue 5, 1997, Pages 694-701

  Paizs, Béla ^a,b   Suhai, Sándor ^a  

^a GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^b CTRL RES INSTITUTE FOR CHEMISTRY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000691687     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970415)18:5<694::AID-JCC9>3.0.CO;2-I     Document Type: Article

References (23)

1. (a) H. B. Jansen and P. Ross, Chem. Phys. Lett., 3, 140 (1969)
2. (b) S. B. Boys and F. Bernardi, Mol. Phys., 19, 553 (1970).
3. I. Mayer and P. R. Surján, Chem. Phys. Lett., 191, 497 (1992).
4. (a) I. Mayer, Int. J. Quantum Chem., 23, 341 (1983)
5. (b) I. Mayer, In Modelling of Structure and Properties of Molecules, Z. B. Maksic, Ed., Ellis Horwood, Chichester, U.K., 1987, p. 145.
6. I. Mayer and Á. Vibók, Chem. Phys. Lett., 140, 558 (1987).
7. I. Mayer and P. R. Surján, Int. J. Quantum Chem., 36, 225 (1989).
8. (a) I. Mayer, P. R. Surján, and Á Vibók, Int. J. Quantum Chem., Quantum Chem. Symp., 23, 281 (1989)
9. (b) P. Valiron, A. Vibók, and I. Mayer, J. Comp. Chem., 14, 401 (1993).
10. M. Kieninger, S. Suhai, and I. Mayer, Chem. Phys. Lett., 230, 485 (1994).
11. I. Mayer, Á. Vibók, and P. Valiron, Chem. Phys. Lett., 224, 166 (1994).
12. I. Mayer, private communication.
13. B. Paizs and I. Mayer, Chem. Phys. Lett., 220, 97 (1994).
14. B. Paizs and I. Mayer, unpublished results.
15. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Gong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92, Gaussian Inc., Pittsburgh, PA, 1992.
16. R. C. Raffenetti, Chem. Phys. Lett., 20, 335 (1973).
17. T. H. Dunning and P. J. Hay, Modern Theoretical Chemistry, Plenum, New York, 1976, p. 1.
18. S. Suhai, J. Chem. Phys., 103, 7030 (1995).
19. A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
20. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
21. M. J. Frisch, J. E. Del Bene, J. S. Binkley, and H. F. Schaefer, III, J. Chem. Phys., 84, 2279 (1986).
22. L. Turi and J. J. Dannenberg, J. Phys. Chem., 97, 2488 (1993).
23. B. Paizs and S. Suhai, unpublished results.