Nuclear-magnetic-resonance shielding constants calculated by pseudospectral methods

Journal of Chemical Physics

Volumn 122, Issue 22, 2005, Pages

  Cao, Yixiang ^a   Beachy, Michael D ^a   Braden, Dale A ^a   Morrill, Laurie ^a   Ringnalda, Murco N ^a   Friesner, Richard A ^b  

^a SCHRÖDINGER INC   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); ELECTRON CORRELATION; PSEUDOSPECTRAL METHODS;

ALGORITHMS; ELECTRONIC STRUCTURE; INTEGRAL EQUATIONS; MAGNETIC SHIELDING; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

NUCLEAR MAGNETIC RESONANCE;

EID: 20544450115     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1924598     Document Type: Article

References (22)

1. M. Schindler and W. Kutzelnigg, J. Chem. Phys. 76, 1919 (1982).
2. F. London, J. Phys. Radium 8, 397 (1937).
3. R. Ditchfield, J. Chem. Phys. 56, 5688 (1972).
4. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990).
5. R. A. Friesner, Chem. Phys. Lett. 116, 39 (1985).
6. R. A. Friesner, J. Chem. Phys. 85, 1462 (1986).
7. R. A. Friesner, J. Chem. Phys. 86, 3522 (1987).
8. R. A. Friesner, J. Phys. Chem. 92, 3091 (1988).
9. R. A. Friesner, Annu. Rev. Phys. Chem. 42, 341 (1991).
10. L. L. C. Schrodinger, JAGUAR 6.0, Portland, OR, 1991.
11. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
12. R. Murphy, M. Beachy, and R. A. Friesner, J. Chem. Phys. 103, 1481 (1995).
13. Y. Cao, R. Murphy, and R. A. Friesner (unpublished).
14. Y. Cao, R. Murphy, and R. A. Friesner (unpublished).
15. Y. Cao and R. A. Friesner, J. Chem. Phys. 122, 104102 (2005).
16. J. Gauss, Chem. Phys. Lett. 191, 614 (1992).
17. J. Gauss and H. Stanton, J. Chem. Phys. 103, 3561 (1995).
18. J. Gauss and H. Werner, Phys. Chem. Chem. Phys. 2, 2083 (2000).
19. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 13, 225 (1979).
20. J. Gauss and J. F. Stanton, J. Chem. Phys. 104, 2574 (1996).
21. P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Phys. Chem. 94, 5564 (1990).
22. See EPAPS Document No. E-JCPSA6-122-309524 for the geometries. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).