Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
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Title
Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 19, Issue 20, Pages 7007-7030
Publisher
American Chemical Society (ACS)
Online
2023-07-24
DOI
10.1021/acs.jctc.3c00270
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