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12
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85034132940
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note
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In principle, in the presence of a magnetic field one should consider a dependence of the exchange correlation functional on the current density as in current density functional theory (CDFT) (see Ref. 13). However, calculations using approximated CDFT-funcrionals (see Ref. 14) have shown that σ̈ has a negligible dependence on the current density. Therefore it is omitted here.
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15
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85034119870
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note
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Equation (3) is obtained by the linear variation of the Hamiltonian of the system with respect to an applied magnetic field. Within DFT this linear variation is given by H9(1)=(A·p+p·A)/2c. Notice that within DFT and contrary to CDFT or Hartree-Fock, there is no linear variation of the self-consistent part of the potential energy since, for magnetic perturbations, the linear variation of the charge density is zero.
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17
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0010922186
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Gaussian, Inc., Pittsburgh, PA, Chap. 5.
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GAUSSIAN 94, Revision B.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995, 1975), Chap. 5.
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GAUSSIAN 94, Revision B.1
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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18
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0000716279
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F. Mauri and S. G. Louie, Phys. Rev. Lett. 76, 4246 (1996); K. Ohno, F. Mauri, and S. G. Louie, Phys. Rev. B 56, 1009 (1997).
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0002267268
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Ohno, K.1
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36449006587
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D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995); T. H. Dunning, Jr., ibid. 90, 1007 (1989).
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Dunning T.H., Jr.2
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21
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33746614482
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D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995); T. H. Dunning, Jr., ibid. 90, 1007 (1989).
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Dunning T.H., Jr.1
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22
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85034137266
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note
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The cc-pCVnZ basis sets for third-row elements are still unpublished and were obtained by personal communication from T. H. Dunning, Jr., and K. Peterson.
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23
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85034126434
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See http://www.emsl.pnl.gov:2080/forms/basisform.html
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25
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26844534384
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Binkley, J.S.2
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84986468715
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R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980); T. Clark, J. Chandrasekhar, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983); M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
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