Author:
Koga Toshikatsu,Thakkar Ajit J.
Abstract
It is suggested that atomic orbitals with improved long-range behavior can be obtained by using energy-optimized Gaussian basis sets to which Gaussians have been added to satisfy a subset of some recently derived constraints that must be satisfied by the exact Hartree–Fock orbitals. This procedure is demonstrated by illustrative calculations for helium. This method is found to be superior to the adhoc method of adding diffuse Gaussians in an even-tempered fashion. Keywords: Gaussian basis sets, long-range behavior, asymptotic constraints.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
8 articles.
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