Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/8295
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dc.contributor.authorManna, S-
dc.contributor.authorChaudhuri, R. K-
dc.contributor.authorChattopadhyay, S-
dc.date.accessioned2023-11-29T06:23:42Z-
dc.date.available2023-11-29T06:23:42Z-
dc.date.issued2020-06-28-
dc.identifier.citationJournal of Chemical Physics, Vol. 152, No. 24, 244105en_US
dc.identifier.issn1089-7690-
dc.identifier.urihttp://hdl.handle.net/2248/8295-
dc.descriptionRestricted Accessen_US
dc.description.abstractTo 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 orbitals obtained by the density functional theory (DFT) is presented as an accurate, as well as computationally affordable, and efficient protocol at the level of second order. The global hybrid B3LYP (Becke, 3-parameter, Lee–Yang–Parr) functional has been used to generate orbitals. The present method, called DFT-SSMRPT, uses perturbers that are individual Slater determinants and accounts for the coupling between the nondynamical and dynamical correlation effects. We have applied the new method to compute excitation energies in conjugated systems of π-electrons such as trans-1,3-butadiene, trans,trans-1,3,5-hexatriene, and all-trans-1,3,5,7-octatetraene. The ordering of the excited states is correctly reproduced by the DFT-SSMRPT calculations. The relative ordering of low-lying excited 1Bu and 1Ag states alters when the length of the polyene changes. The results match reasonably well with the literature including experimental and best theoretical findings. The accuracy of the method is sufficient to discern the energy gap between the close low-lying singlet and triplet states. The DFT-SSMRPT appears as an affordable computational ab initio avenue for a qualitatively correct description of excitation energies.en_US
dc.language.isoenen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.urihttps://doi.org/10.1063/5.0007198-
dc.rights© American Institute of Physics-
dc.subjectConfiguration interactionen_US
dc.subjectDensity functional theoryen_US
dc.subjectExcitation energiesen_US
dc.subjectComplete-active space self-consistent fielden_US
dc.subjectElectronic excitationen_US
dc.subjectPerturbation theoryen_US
dc.titleTaming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitalsen_US
dc.typeArticleen_US
Appears in Collections:IIAP Publications



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