Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00384530" target="_blank" >RIV/61388955:_____/12:00384530 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4764355" target="_blank" >http://dx.doi.org/10.1063/1.4764355</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4764355" target="_blank" >10.1063/1.4764355</a>

Result language
angličtina
Original language name
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
Original language description
The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable in accuracy to high-level singlereference equation-of-motion coupled cluster (EOMCC) formalism.
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
<a href="/en/project/GAP208%2F11%2F2222" target="_blank" >GAP208/11/2222: Explicitly correlated multireference coupled cluster methods</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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