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Systematic study of locally dense basis sets for NMR shielding constants

Reid, David M; Kobayashi, Rika; Collins, Michael

Description

This paper presents a systematic study of partitioning schemes for locally dense basis sets in the context of NMR shielding calculations. The partitionings explored were based exclusively on connectivity and utilized the basis sets from the pcS-n series.

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
URI: http://hdl.handle.net/1885/62829
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct4007579

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