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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GJ15-00058Y" target="_blank" >GJ15-00058Y: Lokální multireferenční metody vázaných klastrů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

12

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

60

Strana od-do

114-132

Kód UT WoS článku

000368322500012

EID výsledku v databázi Scopus

2-s2.0-84954444163