Visualization of deficiencies in approximate molecular wave functions: The orbital amplitude difference function for the matrix Hartree-Fock description of the ground state of the boron fluoride molecule

Molecular Physics

Volumn 92, Issue 6, 1997, Pages 1015-1028

  Kobus, J ^a,b,c   Moncrieff, D ^a,b,c   Wilson, S ^a,b,c  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^b FLORIDA STATE UNIVERSITY   (United States)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001570838     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797169637     Document Type: Article

References (40)

1. Wells, B. H., and Wilson, S., 1989. J. Phys. B, 22:1285
2. Moncrieff, D., and Wilson, S., 1993. Chem. Phys. Lett., 209:423
3. Moncrieff, D., and Wilson, S., 1994. J. Phys. B, 27:1
4. Kobus, J., Moncrieff, D., and Wilson, S., 1994. J. Phys. B, 27:5139
5. Kobus, J., Moncrieff, D., and Wilson, S., 1994. J. Phys. B, 27:2867
6. Moncrieff, D., Kobus, J., and Wilson, S., 1995. J. Phys. B, 28:4555
7. Kobus, J., Moncrieff, D., and Wilson, S., 1995. Molec. Phys., 86:1315
8. Wilson, S., 1986. J. molec. Struct. Theochem, 135:135
9. Laaksonen, L., Pyykkö, P., and Sundholm, D., 1983. Int. J. Quantum Chem., 23:309, 319
10. Laaksonen, L., Pyykkö, P., and Sundholm, D., 1986. Comput. Phys. Rep., 4:3
11. Pyykkö, P., 1989. Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules, Edited by:Defrancheschi, M., and Delhalle, J., 161Dordrecht:Kluwer.
12. Kobus, J., 1993. Chem. Phys. Lett., 202:7
13. Kobus, J., 1994. Comput. Phys. Commun., 78:247
14. Kobus, J., Laaksonen, L., and Sundholm, D., 1996. Comput. Phys. Commun., 98:346
15. Moncrieff, D., and Wilson, S., 1996. J. Phys. B, 29:2425
16. Moncrieff, D., and Wilson, S., 1996. J. Phys. B, 29:6009
17. Parpia, F. A., and Mohanty, A. K., 1995. Chem. Phys. Lett., 238:209
18. Parpia, F. A., and Mohanty, A. K., 1995. Phys. Rev. A, 52:962
19. Schmidt, M. W., and Ruedenberg, K., 1979. J. chem. Phys., 71:3951
20. Wilson, S., 1980. Theoret. chim. Acta, 57:53
21. Saunders, V. R., 1983. Methods in Computational Molecular Physics, Edited by:Diercksen, G. H. F., and Wilson, S., 1Dordrecht:Reidel.
22. McWeeny, R., 1989. Methods of Molecular Quantum Mechanics, New York:Academic Press.
23. Kato, T., 1957. Commun. pure appl. Math., 10:151
24. Schwartz, C., 1963. Methods comput. Phys., 2:241
25. Morgan, J. D., III. 1989. Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules, Edited by:Defrancheschi, M., and Delhalle, J., 49Dordrecht:Kluwer.
26. Morgan, J. D., III. 1996. New Methods in Quantum Theory, Edited by:Tsipis, C. A., Popov, V. S., Herschbach, D. R., and Avery, J. S., 311Dordrecht:Kluwer.
27. Davis, C. L., Jense, H.-J. A., and Monkhorst, H. J., 1984. J. chem. Phys., 80:840
28. Whittaker, E. T., and Watson, G. N., 1963. Modern Analysis, 4th, Cambridge University Press.
29. Handy, N. C., Marron, M. T., and Silverstone, H. J., 1969. Phys. Rev., 180:45
30. Morrell, M. M., Parr, R. G., and Levy, M., 1975. J. chem. Phys., 62:549
31. Ahlrichs, R., 1976. J. chem. Phys., 64:2706
32. Morgan, J. D., III. 1977. J. Phys. A, 10:L91
33. Silverstone, H. J., Carroll, D. P., and Metzger, R. M., 1979. J. chem. Phys., 70:5919
34. Altick, P. L., 1980. Phys. Rev. A, 21:1381 1982, Phys. Rev. A, 25, 128
35. Katriel, J., and Davidson, E. R., 1980. Proc. Natl Acad. Sci. USA, 77:4403
36. Ahlrichs, R., Hoffmann-Ostenhof, M., Hoffmann-Ostenhof, T., and Morgan, J. D., III. 1981. Phys. Rev. A, 23:2106
37. Abramowitz, M., and Stegun, I., 1972. Handbook of Mathematical Functions, New York:Dover.
38. Silver, D. M., 1971. Molec. Phys., 22:1069
39. Kutzelnigg, W., 1994. J. Quantum Chem., 51:447
40. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonz alez, C., and Pople, J. A., 1995. Gaussian94, Pittsburgh, PA:Gaussian, Inc. Rev. C.3