Artículos de revistas
Polynomial expansion of basis sets: Alternatives to fully optimized exponents
Registro en:
Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 760, n. 41699, n. 39, n. 44, 2006.
0166-1280
WOS:000236566300005
10.1016/j.theochem.2005.11.002
Autor
Gomes, ASP
Custodio, R
Institución
Resumen
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. (c) 2005 Elsevier B.V. All rights reserved. 760 41699 39 44