Abstract
The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.
Musiał, Monika;
Lupa, Łukasz;
Kucharski, Stanisław A.
[1]
- Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)
Citation Formats
Musiał, Monika, Lupa, Łukasz, and Kucharski, Stanisław A.
Equation-of-motion coupled cluster method for high spin double electron attachment calculations.
United States: N. p.,
2014.
Web.
doi:10.1063/1.4868555.
Musiał, Monika, Lupa, Łukasz, & Kucharski, Stanisław A.
Equation-of-motion coupled cluster method for high spin double electron attachment calculations.
United States.
https://doi.org/10.1063/1.4868555
Musiał, Monika, Lupa, Łukasz, and Kucharski, Stanisław A.
2014.
"Equation-of-motion coupled cluster method for high spin double electron attachment calculations."
United States.
https://doi.org/10.1063/1.4868555.
@misc{etde_22253408,
title = {Equation-of-motion coupled cluster method for high spin double electron attachment calculations}
author = {Musiał, Monika, Lupa, Łukasz, and Kucharski, Stanisław A.}
abstractNote = {The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.}
doi = {10.1063/1.4868555}
journal = []
issue = {11}
volume = {140}
journal type = {AC}
place = {United States}
year = {2014}
month = {Mar}
}
title = {Equation-of-motion coupled cluster method for high spin double electron attachment calculations}
author = {Musiał, Monika, Lupa, Łukasz, and Kucharski, Stanisław A.}
abstractNote = {The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.}
doi = {10.1063/1.4868555}
journal = []
issue = {11}
volume = {140}
journal type = {AC}
place = {United States}
year = {2014}
month = {Mar}
}