Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry
Author:
Affiliation:
1. Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan
2. School of Chemistry, The University of New South Wales, Sydney NSW 2052, Australia
Funder
Australian Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c06027
Reference37 articles.
1. Explicitly correlated local coupled‐cluster methods using pair natural orbitals
2. Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems
3. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
4. Fragmentation Methods: A Route to Accurate Calculations on Large Systems
5. A computational chemist's guide to accurate thermochemistry for organic molecules
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