Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific 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_____%2F18%3A00488456" target="_blank" >RIV/61388955:_____/18:00488456 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/18:10388082
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.7b01184" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.7b01184</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.7b01184" target="_blank" >10.1021/acs.jctc.7b01184</a>
Alternative languages
Result language
angličtina
Original language name
Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method
Original language description
This article reports development of a local variant of Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of the correlation energy was recovered, with respect to the conventional MkCC method. To demonstrate the applicability of the method to large systems, singlet triplet gaps of triangulene and bis(1-(2,6-dlisopropylphenyl)-3,3,5,5-tetramethylpyrrolidine-2-ylidene)beryllium complex were studied. For the last system (105 atoms), we were able to perform a calculation in cc-pVTZ with 2158 basis functions on a single CPU in less than 9 days.
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
<a href="/en/project/GJ15-00058Y" target="_blank" >GJ15-00058Y: Local multireference coupled cluster methods</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
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
14
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
1370-1382
UT code for WoS article
000427661400021
EID of the result in the Scopus database
2-s2.0-85043997319