Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Yu, Haoyu S.; Fiedler, Lucas J.; Alecu, I. M.; Truhlar, Donald G.

doi:10.1016/j.cpc.2016.09.004

Title: Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2016.09.004· OSTI ID:1396480

Yu, Haoyu S.;

; Alecu, I. M.;

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008666

OSTI ID:: 1396480

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 210 Journal Issue: C; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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Cited by: 8 works

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References (32)

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