Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00451459" target="_blank" >RIV/61388955:_____/16:00451459 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.5b00799" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.5b00799</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.5b00799" target="_blank" >10.1021/acs.jctc.5b00799</a>

Result language
angličtina
Original language name
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory
Original language description
In this work, several variations of the Multireference Equation of Motion (MR-EOM) methodology are investigated for the calculation of excitation spectra. These variants of MR-EOM are characterized by the following aspects: 1. the operators included in the sequence of similarity transformations of the molecular electronic Hamiltonian, 2. whether or not permutational symmetries (i.e. Hermitization, vertex-symmetry) are imposed on the final elements of the similarity transformed Hamiltonian, 3. the size of the manifold over which the similarity transformed Hamiltonian is diagonalized, 4. whether or not the two-body cumulant is included in the expressions defining the amplitudes and the elements of the transformed Hamiltonian. The MR-EOM methods are benchmarked for the calculation of the excitation energies of a test set of organic molecules. With the availability of reliable benchmark data for this test set, it is possible to gauge the relative accuracy of these approaches. We also further examine a subset of the MR-EOM methods for the calculation of the excitation energies of some transition metal complexes. These systems prove to be particularly difficult for single-reference coupled-cluster methods.
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/GJ15-00058Y" target="_blank" >GJ15-00058Y: Local multireference coupled cluster methods</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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