Vibrational intensities in the mobile block Hessian approximation
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]
|Collections||ANU Research Publications|
|Source:||Physical Chemistry Chemical Physics|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.