Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems |
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Authors: | André Deplus George Leroy Daniel Peeters |
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Institution: | 1. Laboratoire de Chimie Quantique, Université Catholique de Louvain, Belgium
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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. |
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