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• Slater Integrals
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• back to: Molecular Structures • SQE Methods • Parameter Lists • Slater Integrals • Training/Test Sets |
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Method (i): Refitting the original Charge-Equilibration (QE) method:  where the parameters obey the QE rules: 
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Method (ii): A variant of the molecular mechanics (MM) method:  where a fixed split-charge is placed on each type of bond. |
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Method (iii): A combination of the AACT method of Chelli et. al and the QE method:  where parameters obey the QE rules except for the bond hardness which is a pure bond term. |
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Method (iv): An extension of method (iii) where perturbations are added:  The Delta perturbations are not taken to be symmetric. |
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