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Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems
Authors:André Deplus  George Leroy  Daniel Peeters
Institution:1. Laboratoire de Chimie Quantique, Université Catholique de Louvain, Belgium
Abstract:Ab initio calculations on simple saturated hydrocarbons have been carried out using a basis set of orthogonalized hybrid orbitals. We propose a simple parametric procedure based on the observed transferability of Fock matrix elements calculated in this basis set. Some applications are performed in order to test this simplified non empirical method.
Keywords:
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