Extracting atoms from molecular electron densities via integral equations

Journal of Chemical Physics

Volumn 120, Issue 17, 2004, Pages 7887-7893

  Gilbert, Andrew T B ^a   Gill, Peter M W ^a   Taylor, Stephen W ^b  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^b UNIVERSITY OF AUCKLAND   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTRIC FIELDS; ELECTRIC POTENTIAL; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; PROBLEM SOLVING;

ELECTROSTATIC POTENTIAL; MOLECULAR DENSITY; MULTIPOLE MOMENTS; NUCLEAR-CENTERED FUNCTIONS;

MOLECULAR PHYSICS;

EID: 2442432248     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1691401     Document Type: Article

References (11)

1. R. F. Stewart, E. R. Davidson, and W. J. Simpson, J. Chem. Phys. 42, 3175 (1965).
2. R. F. Stewart, Isr. J. Chem. 16, 124 (1977).
3. A. C. Simmonett, A. T. B. Gilbert, and P. M. W. Gill (in preparation).
4. P. M. W. Gill, J. Phys. Chem. 100, 15421 (1996).
5. A. M. Lee and P. M. W. Gill, Chem. Phys. Lett. 286, 226 (1998).
6. A. T. B. Gilbert, A. M. Lee, and P. M. W. Gill, J. Mol. Struct.: THEOCHEM 500, 363 (2000).
7. P. M. W. Gill, B. G. Johnson, J. A. Pople, and S. W. Taylor, J. Chem. Phys. 96, 7178 (1992).
8. D. Porter and D. S. G. Stirling, Integral Equations, a Practical Treatment from Spectral Theory to Applications (Cambridge University Press, Cambridge, 1996), p. 330.
9. I. N. Bronshtein and K. A. Semendyayev, Handbook of Mathematics (Springer-Verlag, Berlin, 1997), p. 583.
10. Wolfram Research Inc., MATHEMATICA 4.0, 1999.
11. J. Kong et al., J. Comput. Chem. 21, 1532 (2000).