A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00445764" target="_blank" >RIV/61388955:_____/15:00445764 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0247818" target="_blank" >http://hdl.handle.net/11104/0247818</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.5b00334" target="_blank" >10.1021/acs.jctc.5b00334</a>
Alternative languages
Result language
angličtina
Original language name
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
11
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
3104-3114
UT code for WoS article
000358104800021
EID of the result in the Scopus database
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