Vibrational intensities in the mobile block Hessian approximation

Richard Terrett, Rob Stranger*, Terry Frankcombe, Ronald J. Pace

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    2 Citations (Scopus)


    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 regions within a variety of species. We demonstrate the viability of this method as a means by which to obtain vibrational intensities for regions of interest within a molecule whilst potentially dramatically reducing computational expense with respect to conventional all-atom vibrational calculations, and discuss caveats for application.

    Original languageEnglish
    Pages (from-to)6654-6664
    Number of pages11
    JournalPhysical Chemistry Chemical Physics
    Issue number9
    Publication statusPublished - 2017


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