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

In this work, a simplified formulation of our recently developed generalized subsystem vibrational analysis (GSVA) for obtaining intrinsic fragmental vibrations (J Chem Theory Comput 14:2558, 2018) is presented. In contrast to the earlier implementation, which requires the explicit definition of a n...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2021, Vol.140 (3), p.31-31, Article 31
Main Authors: Tao, Yunwen, Zou, Wenli, Nanayakkara, Sadisha, Freindorf, Marek, Kraka, Elfi
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Letter
Organic Chemistry
Physical Chemistry
Subsystems
Theoretical and Computational Chemistry
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Summary:In this work, a simplified formulation of our recently developed generalized subsystem vibrational analysis (GSVA) for obtaining intrinsic fragmental vibrations (J Chem Theory Comput 14:2558, 2018) is presented. In contrast to the earlier implementation, which requires the explicit definition of a non-redundant set of internal coordinate parameters to be constructed for the subsystem, the new implementation circumvents this process by employing massless Eckart conditions to the subsystem fragment paired with a Gram–Schmidt orthogonalization to span the same internal vibration space indirectly. This revised version of GSVA (rev-GSVA) can be applied to equilibrium structure as well as transition state structure, and it has been incorporated into the open-source package UniMoVib ( https://github.com/zorkzou/UniMoVib ).
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-021-02727-y