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This study presents a novel formulation of the approximate valence bond method, which can be applied as a very fast generator of the molecular potential energy function. The AVB2 model was formulated and parameterized for porphyrin and porphycene using results of quantum mechanical computations at the B3LYP/6-31G (d, p) level. The DFT potential energy, its gradients, and the Hessian-matrix elements,...
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