Author:
Chapman J. A.,Chong D. P.
Abstract
A hierarchy of cusp constraints, from necessary to sufficient, is examined. A flexible approach of cusp-satisfying orbitals is proposed. This is tested on some simple wavefunctions for the ground state of lithium. It is found that cusp-satisfying wavefunctions give good values for the spin as well as electron densities at the nucleus.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
18 articles.
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