Integrals and derivatives for correlated
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Donald B. Kinghorn
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Article
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1996
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John Wiley and Sons
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English
β 973 KB
The matrix differential calculus is applied for the first time to a quantum chemical problem via new matrix derivations of integral formulas and gradients for Hamiltonian matrix elements in a basis of correlated Gaussian functions. Requisite mathematical background material on Kronecker products, Ha