Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F11%3A00361408" target="_blank" >RIV/61388955:_____/11:00361408 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.3573373" target="_blank" >http://dx.doi.org/10.1063/1.3573373</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3573373" target="_blank" >10.1063/1.3573373</a>

Result language
angličtina
Original language name
Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation
Original language description
A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelistaet al. [J. Chem. Phys. 132, 074107 (2010)], the proposed approach does not require to solve the equation for T(3) amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(Tu), has been implementedin the ACES II program package and its assessment has been performed on the BeH(2) model and on the tetramethyleneethane molecule.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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