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Cited by 304

The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.

Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems

Open access
Liakos, Dimitrios G., Guo, Yang, Neese, Frank·2020·The Journal of Physical Chemistry A
DOI 10.1021/acs.jpca.9b05734
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Abstract

In this study we examine the accuracy of domain-based local pair natural orbital coupled cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD(T)) on a large benchmark data set. To this end, we use the recently published GMTKN55 superset of molecules that contains 1505 relative energies and 2462 single-point calculations. To our knowledge this is the most comprehensive benchmark evaluation of any highly correlated wave function based ab initio method to date. In the first part of the study, canonical CCSD(T) reference calculations were carried out on the entire test set in order to guarantee that the reference data are of uniform quality. Second, DLPNO-CCSD(T) calculations were carried out under identical conditions. The main finding is that with the exception of two data sets, all data sets have a MAD of 0.4 kcal/mol or less and the majority of sets have a MAD of less than 0.2 kcal/mol. For open shells, the accuracy of the DLPNO calculations was significantly improved through an iterative version of the triples correction.

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Metadata

Authors
Liakos, D. G., Guo, Y., & Neese, F.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2019-12-16
Volume
124
Issue
1
Pages
90-100
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/acs.jpca.9b05734
OpenAlex
W2995638684
Cited by
304
References
41
FWCI
13.56
Type
journal article
Language
en
Open access
hybrid

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