SULISO: the Bath suite of vibrational characterization and isotope effect calculation software

Williams, I.H. and Wilson, P.B. ORCID: 0000-0003-0207-2246, 2017. SULISO: the Bath suite of vibrational characterization and isotope effect calculation software. SoftwareX, 6, pp. 1-6. ISSN 2352-7110

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Abstract

Isotope effects are subtle but powerful probes of chemical reaction mechanisms and environmental conditions, with applications across chemical, biological and earth sciences. Their meaningful interpretation often relies on calculations based upon fundamental theories for their origin. The SULISO suite consists of four programs for the calculation of vibrational frequencies and isotope effects. CAMVIB is a broad vibrational characterization code developed for analysis of calculated harmonic frequencies and of normal modes in terms of internal coordinates. LIPFR calculates isotopic partition function ratios for pairs of isotopically substituted whole molecules, corresponding to conventional methodology, whereas UJISO is designed to perform similar calculations on subsets of atoms from very large systems. CUTOFF is a utility which truncates a force-constant matrix for a large system to obtain a smaller matrix appropriate for a specified subset of atoms.

Item Type: Journal article
Publication Title: SoftwareX
Creators: Williams, I.H. and Wilson, P.B.
Publisher: Elsevier
Date: 2017
Volume: 6
ISSN: 2352-7110
Identifiers:
NumberType
10.1016/j.softx.2016.11.001DOI
S2352711016300358Publisher Item Identifier
1314487Other
Rights: © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Divisions: Schools > School of Animal, Rural and Environmental Sciences
Record created by: Jill Tomkinson
Date Added: 17 Jun 2020 14:10
Last Modified: 16 Jul 2020 12:31
URI: http://irep.ntu.ac.uk/id/eprint/40028

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