Towards a Calculation of the Electronic Structures of Macromolecules. I. Quadratically Convergent Method for a Direct Calculation of Localized Molecular Orbitals

Bulletin of the Chemical Society of Japan

Volumn 69, Issue 8, 1996, Pages 2195-2199

  Sano, Tatsuji ^a   Matsuoka, Osamu ^b  

^a UNIVERSITY OF ELECTRO COMMUNICATIONS   (Japan)

^b KYUSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039301603     PISSN: 00092673     EISSN: None     Source Type: Journal    
DOI: 10.1246/bcsj.69.2195     Document Type: Article

References (23)

1. J. M. Foster and S. F. Boys, Rev. Mod. Phys., 32, 300 (1960).
2. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys., 35, 457 (1963).
3. V. Magnasco and A. Perico, J. Chem. Phys., 47, 971 (1967).
4. W. von Niessen, J. Chem. Phys., 56, 4290 (1972).
5. W. H. Adams, J. Chem. Phys., 34, 89 (1961).
6. T. L. Gilbert, "Molecular Orbitals, in Chemistry, Physics, and Biology," ed by P. O. Löwdin and B. Pullman, Academic Press, New York (1964).
7. A. B. Kunz, Phys. Status Solidi, 44, 83 (1971).
8. O. Matsuoka, J. Chem. Phys., 66, 1245 (1977).
9. H. Stoll, G. Wagenblast, and H. Preuss, Theor. Chim. Acta, 57, 169 (1980).
10. D. Peters, J. Chem. Phys., 51, 1559 (1969).
11. D. L. Wilhite and J. L. Whitten, J. Chem. Phys., 58, 948 (1973).
12. J. P. Daudey, Chem. Phys. Lett., 24, 574 (1974).
13. F. Grein and T. C. Chang, Chem. Phys. Lett., 12, 44 (1977).
14. G. B. Bacskay, Chem. Phys., 61, 385 (1981).
15. E. R. Davidson, J. Comput. Phys., 17, 87 (1975).
16. Program MOMPOS coded by O. Gropen and R. Carbó.
17. J. Pipek and P. G. Mezey, J. Chem. Phys., 90, 4916 (1989).
18. P. O. Löwdin, J. Chem. Phys., 18, 365 (1950).
19. J. Andzelm, M. Klobukowsky, E. Radzio-Andzelm, Y. Sakai, and H. Tatewaki, "Gaussian Basis Sets for Molecular Calculations," ed by S. Huzinaga, Elsevier, Amsterdam (1984).
20. S. Huzinaga, J. Chem. Phys., 42, 1293 (1965).
21. J. M. Leonard and W. L. Luken, Theor. Chim. Acta, 62, 107 (1982).
22. A. E. Read and F. Weinhold, J. Chem. Phys., 83, 1736 (1985).
23. C. C. J. Roothaan, Rev. Mod. Phys., 23, 69 (1951).