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A revised formulation of the generalized subsystem vibrational analysis (GSVA).

Yunwen Tao1, Wenli Zou2, Sadisha Nanayakkara1

  • 1Department of Chemistry, Southern Methodist University, 3215 Daniel Ave, Dallas, TX 75275-0314 USA.

Theoretical Chemistry Accounts
|March 15, 2021
PubMed
Summary

A simplified generalized subsystem vibrational analysis (GSVA) method is presented, enabling intrinsic fragmental vibrations calculation without complex parameter definition. This revised approach (rev-GSVA) is applicable to various molecular structures and is available in the UniMoVib package.

Keywords:
GSVAHarmonic approximationNormal mode analysisSubsystemUniMoVibVibrational spectroscopy

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