Basis set refinement in theoretical modelling of molecular electronic structures

1 November 1982

journal article
research article
Published by Taylor & Francis in Molecular Physics

Vol. 47 (4) , 785-809
https://doi.org/10.1080/00268978200100592

Abstract

A technique for systematic analysis of orbital basis set deficiencies in modelling molecular electronic states is described, which involves the computation of the energy response to the various locations within a molecule of selected probe sets of orbital functions. This technique is offered as a means of improving the absolute accuracy of theoretical models in conjunction with high precision CI techniques.

Keywords

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