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

ABSTRACT: 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).

Supplementary information

The online version contains supplementary material available at 10.1007/s00214-021-02727-y.

SUBMITTER: Tao Y

PROVIDER: S-EPMC7942689 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

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

Tao Yunwen Y Zou Wenli W Nanayakkara Sadisha S Freindorf Marek M Kraka Elfi E

Theoretical chemistry accounts 20210309 3

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 fragmen ...[more]

PMID: 33716564

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