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.
Recommended Citation
Latajka, Zdzisław and Scheiner, Steve, "Three Dimensional Spatial Characteristics of Primary and Secondary Basis Set Superposition Error" (1987). Chemistry and Biochemistry Faculty Publications. Paper 571.
https://digitalcommons.usu.edu/chem_facpub/571
