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Automatically generated Coulomb fitting basis sets: design and accuracy for systems containing H to Kr

Yang, Rui; Rendell, Alistair P.; Frisch, Michael J.

Description

For intermediate sized chemical systems the use of an auxiliary basis set (ABS) to fit the charge density provides a useful means of accelerating the performance of various quantum chemical methods. As a consequence much effort has been devoted to the design of various ABSs. This paper explores a fundamentally new approach where the ABS is created dynamically based on the specific orbital basis set (OBS) being used. The new approach includes a parameter that is used to coalesce candidate...[Show more]

CollectionsANU Research Publications
Date published: 2007-08-15
Type: Journal article
URI: http://hdl.handle.net/1885/16154
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2752807

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