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Polynomial expansion of basis sets: Alternatives to fully optimized exponents
Authors:Andr Severo Pereira Gomes  Rogrio Custodio
Institution:

Departamento de Físico-Química, Instituto de Química, Universidade Estadual de Campinas, Caixa Postal 6154, Campinas, SP 13083-971, Brazil

Abstract:Alternatives based on polynomial expansions of gaussian basis set exponents are introduced and evaluated. The formulas presented here outperform methods based upon the even-tempered formula or combinations of it. They closely match the performance of other methods based upon larger polynomial expansions of the logarithm of the exponents using the same or one less parameter per orbital angular symmetry.
Keywords:Geometric basis sets  Gaussian basis set  Polynomial expansion  Integral discretization  Generator coordinate method
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