2024
DOI: 10.1021/acs.jctc.4c00882
|View full text |Cite
|
Sign up to set email alerts
|

Assessing the Partial Hessian Approximation in QM/MM-Based Vibrational Analysis

Jonas Vester,
Jógvan Magnus Haugaard Olsen

Abstract: The partial Hessian approximation is often used in vibrational analysis of quantum mechanics/molecular mechanics (QM/MM) systems because calculating the full Hessian matrix is computationally impractical. This approach aligns with the core concept of QM/MM, which focuses on the QM subsystem. Thus, using the partial Hessian approximation implies that the main interest is in the local vibrational modes of the QM subsystem. Here, we investigate the accuracy and applicability of the partial Hessian vibrational ana… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Publication Types

Select...

Relationship

0
0

Authors

Journals

citations
Cited by 0 publications
references
References 51 publications
0
0
0
Order By: Relevance

No citations

Set email alert for when this publication receives citations?