Three Dimensional Spatial Characteristics of Primary and Secondary Basis Set Superposition Error

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

10-1987

Publisher

Elsevier

Volume

140

Issue

4

First Page

338

Last Page

344

Abstract

Both the SCF and MP2 basis set superposition error (BSSE) calculated around a molecule of HF are strongly distance-dependent but nearly isotropic, with the highest degree of unsaturation centered along the HF bond. The secondary BSSE ( in the dipole moment), on the other hand, is highly anisotropic with larger effects identified near the F atom. Calculations on H3N-HF indicate that some cancellation may occur between the secondary BSSEs of the two subunits but that nonetheless, correction of this error is important in forming a proper picture of electronic rearrangements in molecular complexes.

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