Maximization of linear independence of basis function products
Georgii N. Sizov,
Vincent Lazeran,
Llorenç Balada Gaggioli
et al.
Abstract:Basis sets consisting of functions that form linearly independent products (LIPs) have remarkable applications in quantum chemistry but are scarce because of mathematical limitations. We show how to linearly transform a given set of basis functions to maximize the linear independence of their products by maximizing the determinant of the appropriate Gram matrix. The proposed method enhances the utility of the LIP basis set technology and clarifies why canonical molecular orbitals form LIPs more readily than at… Show more
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