Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

• Autor(a) principal: Varandas, A.
• Data de Publicação: 2008
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/7773; https://doi.org/10.1007/s00214-008-0419-6

Abstract Configuration interaction and coupled cluster calculations are reported for He2 using various orbital basis sets of the d-aug-AVXZ type, with the results being extrapolated to the one electron basis set limit both with counterpoise and without counterpoise correction. A generalized uniform singlet- and triplet-pair extrapolation scheme has been utilized for such a purpose. Using appropriate corrections to mimic full configuration interaction, the energies were predicted in excellent agreement with the best available estimates. The results also suggest that extrapolation to the complete basis set limit may be a general alternative to the counterpoise correction that yields a more accurate potential energy while being more economical.