Erratum Cite This: J. Chem. Theory Comput. XXXX, XXX, XXX−XXX
pubs.acs.org/JCTC
Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12) Qianli Ma, Max Schwilk, Christoph Köppl, and Hans-Joachim Werner* J. Chem. Theory Comput.; 2017, 13 (10), 4871−4896. DOI: 10.1021/acs.jctc.7b00799 ue to a programming mistake the D1 diagnostics reported for the WCCR-10 test set in our original paper1 were incorrect. We have repeated the calculations, and the correct D1 diagnostics are shown in Table 1. The relatively large values
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D
Table 1. D1 Diagnostics from PNO-LCCSD-F12 Calculations of the Molecules in the WCCR-10 Test Set Using the VTZ-F12 Basis and Default Parameters no.
complex
fragment 1
fragment 2
1 2 3 4 5 6 7 8 9 10
0.107 0.063 0.063 0.113 0.087 0.060 0.065 0.059 0.060 0.083
0.110 0.058 0.058 0.117 0.100 0.063 0.060 0.060 0.053 0.084
0.017 0.054 0.054 0.028 0.054 0.057 0.057 0.057 0.059 0.031
indicate potential multireference characters of these transition metal complexes. However, we found no correlation between the magnitude of the D1 diagnostics and the large differences between theoretical and experiment values. We also note that the (T) contributions to the dissociation energies were found to be rather small2 and do not resolve the discrepancies.
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REFERENCES
(1) Ma, Q.; Schwilk, M.; Köppl, C.; Werner, H.-J. Scalable electron correlation methods. 4. Parallel explicitly correlated local coupled cluster with pair natural orbitals (PNO-LCCSD-F12). J. Chem. Theory Comput. 2017, 13, 4871−4896. (2) Ma, Q.; Werner, H.-J. Explicitly correlated local coupled-cluster methods using pair natural orbitals. WIREs Comput. Mol. Sci. 2018, 8, e1371.
© XXXX American Chemical Society
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DOI: 10.1021/acs.jctc.8b01099 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX
