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...
Published in: | Journal of Chemical Theory and Computation |
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ftpubman:oai:pure.mpg.de:item_3270327 2023-08-27T04:11:26+02:00 A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method Demel, O. Pittner, J. Neese, F. 2015-07-14 http://hdl.handle.net/21.11116/0000-0007-8964-E eng eng info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jctc.5b00334 http://hdl.handle.net/21.11116/0000-0007-8964-E Journal of Chemical Theory and Computation info:eu-repo/semantics/article 2015 ftpubman https://doi.org/10.1021/acs.jctc.5b00334 2023-08-02T00:25:05Z 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 Max Planck Society: MPG.PuRe Journal of Chemical Theory and Computation 11 7 3104 3114 |
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Max Planck Society: MPG.PuRe |
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English |
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. Pittner, J. Neese, F. |
spellingShingle |
Demel, O. Pittner, J. Neese, F. A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method |
author_facet |
Demel, O. Pittner, J. Neese, F. |
author_sort |
Demel, O. |
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 |
http://hdl.handle.net/21.11116/0000-0007-8964-E |
genre |
Orca |
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Orca |
op_source |
Journal of Chemical Theory and Computation |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jctc.5b00334 http://hdl.handle.net/21.11116/0000-0007-8964-E |
op_doi |
https://doi.org/10.1021/acs.jctc.5b00334 |
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Journal of Chemical Theory and Computation |
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11 |
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7 |
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3104 |
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3114 |
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1775354201451266048 |