Polynomial expansion of basis sets: Alternatives to fully optimized exponents - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Molecular Structure: THEOCHEM Année : 2006

Polynomial expansion of basis sets: Alternatives to fully optimized exponents

Résumé

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.

Dates et versions

hal-00820883 , version 1 (06-05-2013)

Identifiants

Citer

André Severo Pereira Gomes, Rogerio Custodio. Polynomial expansion of basis sets: Alternatives to fully optimized exponents. Journal of Molecular Structure: THEOCHEM, 2006, 760, pp.39. ⟨10.1016/j.theochem.2005.11.002⟩. ⟨hal-00820883⟩
14 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More