Assessing the validity of DLPNO‐CCSD (T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions
Author:
Affiliation:
1. LAQV@REQUIMTE, Departamento de Química e Bioquímica Faculdade de Ciências, Universidade do Porto Porto Portugal
Funder
Fundação para a Ciência e a Tecnologia
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26401
Reference89 articles.
1. Overview of Electronic Structure Methods
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3. Computational Chemistry Using Modern Electronic Structure Methods
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5. Multiple basis sets in calculations of triples corrections in coupled-cluster theory
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