Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00443666" target="_blank" >RIV/61388955:_____/15:00443666 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jms.2015.02.016" target="_blank" >http://dx.doi.org/10.1016/j.jms.2015.02.016</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jms.2015.02.016" target="_blank" >10.1016/j.jms.2015.02.016</a>
Alternative languages
Result language
angličtina
Original language name
Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
Original language description
Variants of the family of the recently developed Multireference Equation of Motion Coupled Cluster (MR-EOMCC) approaches are applied to the atomic excitation spectra of the neutral and the +1 and +2 charged first-row transition metal atoms Cr, Mn, Fe andCo. Scalar relativistic effects are considered but spin-orbit coupling is not included. Using a single set of state-averaged CASSCF orbitals and a single set of cluster amplitudes, a large number of excited states is obtained from the diagonalization ofa compact transformed Hamiltonian. Hundreds of excited states (10's of L-S multiplets) are obtained for each atomic species with RMS errors compared to J-averaged experimental values that typically fall below 0.1. eV. All electronic states in MREOM areproperly spin- and symmetry adapted. The cluster operators included in the variations of MREOM are denoted T, S, X, D and U. The inclusion of additional cluster operators is shown to yield a threefold benefit: (1) By inclusion of addition
Czech name
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Czech description
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Classification
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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Result continuities
Project
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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 Molecular Spectroscopy
ISSN
0022-2852
e-ISSN
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Volume of the periodical
311
Issue of the periodical within the volume
SI
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
54-63
UT code for WoS article
000353746000009
EID of the result in the Scopus database
2-s2.0-84925729320