On 'infinite basis set limits' in molecular electronic structure calculations.
作者： S. Wilson , D. Moncrieff
DOI: 10.1016/S0097-8485(00)00094-2
关键词: Molecular electronic structure 、 Basis function 、 Limiting 、 Basis set 、 Basis set superposition error 、 Extrapolation 、 Mathematics 、 Mathematical analysis 、 Basis (linear algebra) 、 Limit (mathematics)
摘要: Abstract Sequences of basis sets can be constructed so as to approach the ‘infinite set limit’ in molecular electronic structure calculations. Extrapolation procedures also devized provide accurate values this limit. However, some care is required since may not correspond limit supported by a complete set. then lead limiting values, which are estimates exact solutions.
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