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85037499339
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The global or inter-reactant equilibrium can be characterized not only by chemical potential equalization equation(s) but also by the corresponding hardness equalization equation(s). For details, see Ref. 46
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The global or inter-reactant equilibrium can be characterized not only by chemical potential equalization equation(s) but also by the corresponding hardness equalization equation(s). For details, see Ref. 46.
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54
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85037498597
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note
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Equation (4) is general, so it is not restricted to any computational scheme. The constant external potential means that the positions of nuclei are fixed. In SCCCMS calculations, due to approximate inter-reactant potential, the constraint of fixed external potential is connected with constant effective electrostatic potential.
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55
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85037521644
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This is true for internally stable systems. For details, see Chap. 4.7 in Ref. 46
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This is true for internally stable systems. For details, see Chap. 4.7 in Ref. 46.
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more..
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70
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85037500587
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note
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The charges were derived from the density matrix for the computational level utilized. However, the post-HF SCCCMS approaches, except for MP2 approaches, the charges were derived from the SCF(HF) densities.
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73
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85037498680
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note
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The EX repulsion energy is the sum of a pure exchange (electron-electron effect) and repulsion energy (electron-electron, electron-nuclear, and electron kinetic effects). The latter dominates the former for the closed-shell systems. Such defined EX is equivalent to that from the Heitler-London theory.
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78
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85037517844
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The CT energy in Ref. 23 was defined by the balance equation. Thus, it included the mixed term.
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The CT energy in Ref. 23 was defined by the balance equation. Thus, it included the mixed term.
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79
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85037495928
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note
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3.
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