A comparison of a priori and a posteriori BSSE correction schemes for rare gas-proton potential curves

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Abstract

The ground state potential curves of He+H+, Ne+H+ and Ar+H+ systems are studied by using the SCF-LCAO-MO method (minimal and split shell basis sets) with particular attention to the correction of the basis set superposition error (BSSE). The widely used a posteriori "ghost orbitals" correction scheme of Boys and Bernardi (BB) is compared with our recent a priori method utilizing the "chemical Hamiltonian approach". It is concluded that for the present systems the BB scheme can both "undercorrect" and "overcorrect" for BSSE, indicating the well-pronounced nonadditivity of of the BSSE problem, especially for such models with large interaction.

Original languageEnglish
Pages (from-to)403-413
Number of pages11
JournalActa Physica Hungarica
Volume70
Issue number4
DOIs
Publication statusPublished - Oct 1991

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rare gases
protons
curves
ghosts
self consistent fields
orbitals
ground state
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

A comparison of a priori and a posteriori BSSE correction schemes for rare gas-proton potential curves. / Mayer, I.; Vibók, A.

In: Acta Physica Hungarica, Vol. 70, No. 4, 10.1991, p. 403-413.

Research output: Contribution to journalArticle

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