Browsing IIAP Publications by Subject "Complete-active space self-consistent field"

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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 ...

Now showing items 1-1 of 1

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