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Cited by 355

The DOI matches its Crossref record; 50 of the 50 references it cites were found in a registry or an index.

Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding

Jensen, Frank·2015·Journal of Chemical Theory and Computation
DOI 10.1021/ct5009526
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Abstract

A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are optimized for calculating nuclear magnetic shielding constants. For the elements H-Ar, these are computationally more efficient than the previously proposed general contracted pcS-n basis sets, and the new basis sets are extended to also include the elements K-Kr. The pcSseg-n basis sets are optimized at the density functional level of theory, but it has been shown previously that these property-optimized basis sets are also suitable for calculating shielding constants with correlated wave function methods. The pcSseg-n basis sets are available in qualities ranging from (unpolarized) double-ζ to pentuple-ζ quality and should be suitable for both routine and benchmark calculations of nuclear magnetic shielding constants. The ability to rigorously separate basis set and method errors should aid in developing more accurate methods.

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Metadata

Authors
Jensen, F.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2014-12-04
Volume
11
Issue
1
Pages
132-138
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct5009526
OpenAlex
W2321463950
Cited by
355
References
50
FWCI
2.83
Type
journal article
Language
en
Open access
closed

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