Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419271 | Journal of Molecular Structure: THEOCHEM | 2006 | 6 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
André Severo Pereira Gomes, Rogério Custodio,