Molecular (hyper)polarizabilities computed by pseudospectral methods

Journal of Chemical Physics

Volumn 122, Issue 10, 2005, Pages

  Cao, Yixiang ^a   Friesner, Richard A ^b  

^a SCHRÖDINGER INC   (United States)

^b Howard Hughes Medical Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC ENERGY; MOLECULAR POLARIZABILITIES; MOLECULAR WAVE EQUATION; PSEUDOSPECTRAL METHOD;

ALGORITHMS; ELECTRONIC STRUCTURE; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; PROBABILITY DENSITY FUNCTION; WAVE EQUATIONS;

MOLECULAR DYNAMICS;

EID: 17444409306     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1855881     Document Type: Article

References (21)

1. Nonlinear Optical Properties of Organic Molecules and Crystals, edited by, D. S. Chemla, and, J. Zyss, (Academic, Orlando, 1987), Vols. 1 and 2.
2. Nonlinear Optical Properties of Organic and Polymeric Materials, edited by, D. Williams, (American Chemical Society, Washington, DC, 1983).
3. B. Marten, Y. Cao, R. A. Friesner, D. Lu, and W. A. Goddard III (unpublished).
4. G. J. B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89, 385 (1989).
5. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer III, Chem. Phys. 103, 227 (1986).
6. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
7. R. A. Friesner, Chem. Phys. Lett. 116, 39 (1985).
8. R. A. Friesner, J. Chem. Phys. 85, 1462 (1986).
9. R. A. Friesner, J. Chem. Phys. 86, 3522 (1987).
10. R. A. Friesner, J. Phys. Chem. 92, 3091 (1988).
11. R. A. Friesner, Annu. Rev. Phys. Chem. 42, 341 (1991).
12. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 13, 225 (1979).
13. Y. Cao, R. A. Friesner, and R. B. Murphy (unpublished).
14. N. Matsuzawa and D. A. Dixon, J. Phys. Chem. 98, 2545 (1994).
15. H. Sekino and R. J. Bartlett, J. Chem. Phys. 98, 3022 (1993).
16. P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Phys. Chem. 94, 5564 (1990).
17. JAGUAR 5.0, Schrodinger, L. L. C., Portland, OR, 1991-2003.
18. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
19. Maestro Molecular Modeling Interface 6.0, Schrodinger, L. L. C., Portland, OR, 2003.
20. H. Horn, H. Weib, M. Häser, M. Ehrig, and R. Ahlrichs, J. Comput. Chem. 12, 1058 (1991).
21. M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989).