Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA

Bibliographic Details
Published in:Journal of Chemical Theory and Computation
Main Authors: Werner, Hans-Joachim, Hansen, Andreas
Format: Article in Journal/Newspaper
Language:English
Published: American Chemical Society (ACS) 2023
Subjects:
Orca
Online Access:http://dx.doi.org/10.1021/acs.jctc.3c00270
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00270
id cracsoc:10.1021/acs.jctc.3c00270
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spelling cracsoc:10.1021/acs.jctc.3c00270 2024-05-19T07:46:45+00:00 Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA Werner, Hans-Joachim Hansen, Andreas 2023 http://dx.doi.org/10.1021/acs.jctc.3c00270 https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00270 en eng American Chemical Society (ACS) https://doi.org/10.15223/policy-029 https://doi.org/10.15223/policy-037 https://doi.org/10.15223/policy-045 Journal of Chemical Theory and Computation volume 19, issue 20, page 7007-7030 ISSN 1549-9618 1549-9626 journal-article 2023 cracsoc https://doi.org/10.1021/acs.jctc.3c00270 2024-05-02T06:46:48Z Article in Journal/Newspaper Orca ACS Publications Journal of Chemical Theory and Computation 19 20 7007 7030
institution Open Polar
collection ACS Publications
op_collection_id cracsoc
language English
format Article in Journal/Newspaper
author Werner, Hans-Joachim
Hansen, Andreas
spellingShingle Werner, Hans-Joachim
Hansen, Andreas
Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
author_facet Werner, Hans-Joachim
Hansen, Andreas
author_sort Werner, Hans-Joachim
title Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
title_short Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
title_full Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
title_fullStr Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
title_full_unstemmed Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
title_sort accurate calculation of isomerization and conformational energies of larger molecules using explicitly correlated local coupled cluster methods in molpro and orca
publisher American Chemical Society (ACS)
publishDate 2023
url http://dx.doi.org/10.1021/acs.jctc.3c00270
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00270
genre Orca
genre_facet Orca
op_source Journal of Chemical Theory and Computation
volume 19, issue 20, page 7007-7030
ISSN 1549-9618 1549-9626
op_rights https://doi.org/10.15223/policy-029
https://doi.org/10.15223/policy-037
https://doi.org/10.15223/policy-045
op_doi https://doi.org/10.1021/acs.jctc.3c00270
container_title Journal of Chemical Theory and Computation
container_volume 19
container_issue 20
container_start_page 7007
op_container_end_page 7030
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