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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 4
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Original Articles

Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory

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Pages 433-439 | Received 06 Jun 2001, Accepted 07 Jul 2001, Published online: 25 Nov 2009

References

  • Kohn , W. and Sham , L. J. 1965 . Phys. Rev. , 140 : A1133
  • Garza , J. , Vargas , R. , Nichols , J. A. and Dixon , D. A. 2001 . J. chem. Phys. , 114 : 639
  • Manby , F. R. and Knowles , P. J. 2000 . J. chem. Phys. , 112 : 7002
  • Jarecki , A. A. and Davidson , E. R. 1999 . Chem. Phys. Lett. , 300 : 44
  • Politzer , P. and Abu-Awwad , F. 1998 . Theor. Chem. Acc. , 99 : 83
  • Hua , X. L. , Chen , X. J. and Goddard , W. A. 1997 . Phys. Rev. B , 55 : 16103
  • Stowasser , R. and Hoffmann , R. 1999 . J. Am. chem. Soc. , 121 : 3414
  • Savin , A. , Umrigar , C. J. and Gonze , X. 1998 . Chem. Phys. Lett. , 288 : 391
  • Perdew , J. P. and Levy , M. 1997 . Phys. Rev. B. , 56 : 16021
  • Zhao , Q. , Morrison , R. C. and Parr , R. G. 1994 . Phys. Rev. A , 50 : 2138
  • Perdew , J. P. , Parr , R. G. , Levy , M. and Balduz , J. L. 1982 . Phys. Rev. Lett. , 49 : 1691
  • Perdew , J. P. and Levy , M. 1983 . Phys. Rev. Lett. , 51 : 1884
  • Chan , G. K. L. 1999 . J. chem. Phys. , 110 : 4710
  • Perdew , J. P. 1985 . Density junctional methods in Physics, NATO ASI Series Edited by: Dreizler , R. M. and da Providencia , J. Vol. B123 , 265 New York : Plenum Press .
  • Kobayashi , R. , Handy , N. C. , Amos , R. D. , Trucks , G. W. , Frisch , M. J. and Pople , J. A. 1991 . J. chem. Phys. , 95 : 6723
  • Tozer , D. J. , Ingamells , V. E. and Handy , N. C. 1996 . J. chem. Phys. , 105 : 9200
  • Kendall , R. A. , Dunning , T. H. Jr and Harrison , R. J. 1992 . J. chem. Phys. , 96 : 6796
  • Amos , R. D. and et al . 1998 . CADPAC6.5, The Cambridge Analytic Derivatives Package
  • Banna , M. S. and Shirley , D. A. 1975 . J. chem. Phys. , 63 : 4759 Ionisation potentials: HF:;H2O: Kimura, K., Katsumata, S., Achiba, Y., Yamazaki, T., and Iwata, S., 1981, Handbook of Hel Photoelectron Spectra of Fundamental Organic Compounds (Tokyo: Japan Scientific Soc. Press);CH4, C2H2 and C2H4: Bieri, G., and Asbrink, L., 1980, J. electron Spectrosc. relat. Phenom. 20, 149;CO and N2: POTTS. A. W., and Williams, T. A., 1974, J. electron Spectrosc. relat. Phenom. 3, 3;H2S: Bieri, G., Asbrink, L., and Von Niessen, W., 1982, J. electron Spectrosc. relat. Phenom. 27, 129;NH3: Baumgartel, H., Jochims, H. W., Ruhl, E., Bock, H., Dammel, R., Minkwitz, J., and Nass, R., 1989, Inorg. Chem. 28, 943;HCN: Kreile, J., Schweig, A., and Thiel, W., 1982, Chem. Phys. Lett. 87, 473;H2CO: 1969, Ionisation Potentials, Appearance Potentials and Heats of Formation of Gaseous Positive Ions, NSRDS-NBS 26;PH3: Cowley, A. H., Kemp, R. A., Lattman, M., and Mckee, M. L., 1982, Inorg. Chem. 21, 85;CO2: Eland, J. H. D., and Berkowitz, J., 1977, J. chem. Phys. 67, 5034;All electron affinities: Pearson, R. G., 1988, Inorg. Chem. 27, 734
  • Hamprecht , F. A. , Cohen , A. J. , Tozer , D. J. and Handy , N. C. 1998 . J. chem. Phys. , 109 : 6264
  • Perdew , J. P. , Burke , K. and Ernzerhof , M. 1996 . Phys. Rev. Lett. , 77 : 3865
  • Menconi , G. , Wilson , P. J. and Tozer , D. J. 2001 . J. chem. Phys. , 114 : 3958
  • Handy , N. C. and Tozer , D. J. 1998 . Molec. Phys. , 94 : 707
  • Malkin , V. G. , Malkina , O. L. , Casida , M. E. and Salahub , D. R. 1994 . J. Am. chem. Soc. , 116 : 5898
  • Wilson , P. J. , Amos , R. D. and Handy , N. C. 1999 . Molec. Phys. , 97 : 757
  • Wilson , P. J. , Amos , R. D. and Handy , N. C. 1999 . Chem. Phys. Lett. , 312 : 475
  • Huzinaga , S. 1971 . Approximate Atomic Functions Edmonton : University of Alberta . Kutzelnigg, W., Fleischer, U., and Schlindler, M., 1990, NMR-Basic Principles and Progress, Vol. 23 (Heidelberg: Springer). p. 165
  • Wilson , P. J. and Tozer , D. J. 2001 . Chem. Phys. Lett. , 337 : 341
  • Rushton , P. P. , Wilson , P. J. , Clark , S. J. and Tozer , D. J. 2001 . in preparation
  • Tozer , D. J. 1997 . Phys. Rev. A , 56 : 2726
  • Tozer , D. J. and Handy , N. C. 1998 . J. chem. Phys. , 109 : 10180

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