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COMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS

TitleCOMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS
Publication TypeJournal Article
Year of Publication1995
AuthorsChong, DP
JournalCanadian Journal of Chemistry-Revue Canadienne De Chimie
Volume73
Pagination79-83
Date PublishedJan
Type of ArticleArticle
ISBN Number0008-4042
KeywordsATOMS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERPOLARIZABILITIES, INFORMATION, LOCAL-DENSITY, MOMENTUM SPACE PROPERTIES, ONE-ELECTRON BASIS SETS, ORBITALS, POLARIZABILITIES, SPIN-DENSITIES, THEORETIC APPRAISAL
Abstract

The completeness profile is used to provide a visual assessment of the quality of one-electron basis sets. The approach is illustrated by examples of a number of basis sets for the carbon atom. New insight is gained regarding the superiority of spin density calculations using Chipman’s basis sets.

URL<Go to ISI>://A1995QK17600011