A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
This paper reports the development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the pair natural orbital approach (LPNO-MkCC). The current implementation is restricted to single and double excitations. The performance of the LPNO-MkCCSD method was t...
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Online Access: | https://doi.org/10.1021/acs.jctc.5b00334 http://hdl.handle.net/11104/0247818 |
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ftczacademyscien:oai:asep.lib.cas.cz:CavUnEpca/0445764 2024-02-04T10:03:42+01:00 A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method Demel, O. (Ondřej) Pittner, J. (Jiří) Neese, F. 2015 https://doi.org/10.1021/acs.jctc.5b00334 http://hdl.handle.net/11104/0247818 eng eng doi:10.1021/acs.jctc.5b00334 urn:pissn: 1549-9618 urn:eissn: 1549-9626 http://hdl.handle.net/11104/0247818 info:eu-repo/semantics/restrictedAccess ELECTRON CORRELATION METHODS BRILLOUIN-WIGNER CONFIGURATION-INTERACTION info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 2015 ftczacademyscien https://doi.org/10.1021/acs.jctc.5b00334 2024-01-09T17:32:00Z This paper reports the development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the pair natural orbital approach (LPNO-MkCC). The current implementation is restricted to single and double excitations. The performance of the LPNO-MkCCSD method was tested on calculations of naphthyne isomers, tetramethyleneethane, and β-carotene molecules. The results show that 99.7–99.8% of correlation energy was recovered with respect to the MkCC method based on canonical orbitals. Moreover, the errors of relative energies between different isomers or along a potential energy curve (with respect to the canonical method) are below 0.4 kcal/mol, safely within the chemical accuracy. The computational efficiency of our implementation of LPNO-MkCCSD in the ORCA program allows calculation of the β-carotene molecule (96 atoms and 1984 basis functions) on a single CPU core. Article in Journal/Newspaper Orca The Czech Academy of Sciences: Publication Activity (ASEP) Journal of Chemical Theory and Computation 11 7 3104 3114 |
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Open Polar |
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The Czech Academy of Sciences: Publication Activity (ASEP) |
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ftczacademyscien |
language |
English |
topic |
ELECTRON CORRELATION METHODS BRILLOUIN-WIGNER CONFIGURATION-INTERACTION |
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ELECTRON CORRELATION METHODS BRILLOUIN-WIGNER CONFIGURATION-INTERACTION Demel, O. (Ondřej) Pittner, J. (Jiří) Neese, F. A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
topic_facet |
ELECTRON CORRELATION METHODS BRILLOUIN-WIGNER CONFIGURATION-INTERACTION |
description |
This paper reports the development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the pair natural orbital approach (LPNO-MkCC). The current implementation is restricted to single and double excitations. The performance of the LPNO-MkCCSD method was tested on calculations of naphthyne isomers, tetramethyleneethane, and β-carotene molecules. The results show that 99.7–99.8% of correlation energy was recovered with respect to the MkCC method based on canonical orbitals. Moreover, the errors of relative energies between different isomers or along a potential energy curve (with respect to the canonical method) are below 0.4 kcal/mol, safely within the chemical accuracy. The computational efficiency of our implementation of LPNO-MkCCSD in the ORCA program allows calculation of the β-carotene molecule (96 atoms and 1984 basis functions) on a single CPU core. |
format |
Article in Journal/Newspaper |
author |
Demel, O. (Ondřej) Pittner, J. (Jiří) Neese, F. |
author_facet |
Demel, O. (Ondřej) Pittner, J. (Jiří) Neese, F. |
author_sort |
Demel, O. (Ondřej) |
title |
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
title_short |
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
title_full |
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
title_fullStr |
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
title_full_unstemmed |
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
title_sort |
local pair natural orbital-based multireference mukherjee’s coupled cluster method |
publishDate |
2015 |
url |
https://doi.org/10.1021/acs.jctc.5b00334 http://hdl.handle.net/11104/0247818 |
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Orca |
genre_facet |
Orca |
op_relation |
doi:10.1021/acs.jctc.5b00334 urn:pissn: 1549-9618 urn:eissn: 1549-9626 http://hdl.handle.net/11104/0247818 |
op_rights |
info:eu-repo/semantics/restrictedAccess |
op_doi |
https://doi.org/10.1021/acs.jctc.5b00334 |
container_title |
Journal of Chemical Theory and Computation |
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11 |
container_issue |
7 |
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3104 |
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3114 |
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1789971289683787776 |