Browsing by Subject "Excitation energies"

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Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals

Manna, S; Chaudhuri, R. K; Chattopadhyay, S (American Institute of Physics, 2020-06-28)

To compute the electronic excitation energies, a state-specific multireference Møller–Plesset perturbation theory (SSMRPT) with a complete active space configuration interaction reference function constructed using the ...
Theoretical investigations of electronic spectra of silver atom using all-electron scalar relativistic basis

Chaudhuri, R. K; Chattopadhyay, Sudip (American Institute of Physics, 2022-12)

Exploration of the tractable size basis set that can provide reliable estimates of computed properties for systems containing heavy elements has been the subject of interest in quantum chemistry over many decades. In this ...

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