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Vibrational intensities in the mobile block Hessian approximation

Terrett, Richard; Stranger, Robert; Frankcombe, Terry; Pace, Ronald

Description

Herein we present a proof of concept for the recovery of vibrational intensities from density functional theory vibrational calculations performed in the Mobile Block Hessian (MBH) approximation, which constrains the internal degrees of freedom of designated subsets of a molecule. We compare and contrast the behaviour of this methodology with respect to conventional vibrational calculations, and characterise the performance and accuracy of our method with respect to the size of MBH constrained...[Show more]

CollectionsANU Research Publications
Date published: 2017
Type: Journal article
URI: http://hdl.handle.net/1885/218601
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c6cp07498g

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