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85015794185
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note
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Atomic units based on the SI system are used throughout the paper.
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15
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85015725601
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note
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The subscripts 0 denote the fact that the derivatives are taken at vanishing values of all perturbations.
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16
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R. MCWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992); R.E. Moss, Advanced Molecular Quantum Mechanics (Chapman and Hall, London, 1973); J.E. Harriman, Theoretical Foundations of Electron Spin Resonance, (Academic, New York, 1978).
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R. MCWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992); R.E. Moss, Advanced Molecular Quantum Mechanics (Chapman and Hall, London, 1973); J.E. Harriman, Theoretical Foundations of Electron Spin Resonance, (Academic, New York, 1978).
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Theoretical Foundations of Electron Spin Resonance
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Harriman, J.E.1
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85015729773
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note
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abc denotes a sum. of all the 3! permutations of indices a, b, and c.
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20
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85015803751
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note
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3, respectively.
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21
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J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985); Modern Electronic Structure Theory, Part II, edited by D.R. Yarkony (World Scientific, Singapore, 1995), p. 857; P. Salek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002).
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J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985); Modern Electronic Structure Theory, Part II, edited by D.R. Yarkony (World Scientific, Singapore, 1995), p. 857; P. Salek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002).
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85015760408
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note
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The xyz-coordinate files are available upon request.
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27
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0000189651
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Stephens, P.J.1
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Approximate Atomic Functions
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edited by P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and J. Seelig (Springer, Berlin)
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S. Huzinaga, Approximate Atomic Functions (University of Alberta, Edmonton, 1971); W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR Basic Principles and Progress, edited by P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and J. Seelig (Springer, Berlin, 1990), Vol. 23.
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Kutzelnigg, W.1
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35
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private communication
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K. Fægri, Jr. (private communication). See also http://folk.uio.no/knutf/bases/one.
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Fægri Jr., K.1
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40
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85015726698
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note
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2, corresponding to the τ value given here for the molecular case.
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