Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory

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dc.contributor.authorManohar, Prashant Uday
dc.date.accessioned2021-11-11T10:57:13Z
dc.date.available2021-11-11T10:57:13Z
dc.date.issued2007-04
dc.description.abstractIn this Letter, we present dipole moments and polarizabilities of some open-shell doublet radicals, obtained analytically using constrained variational response to Fock-space (FS) multi-reference (MR) coupled cluster (CC) theory. These radicals can be treated as electron attached (EA) states of the corresponding closed-shell cations. Additionally, we also report analytical polarizabilities of some doublet radicals, which can be considered as ionized (IP) states of the corresponding anions. We compare our results with finite field FSMRCC response and the available benchmark results.en_US
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261407002746
dc.identifier.urihttp://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3332
dc.language.isoenen_US
dc.publisherElsieveren_US
dc.subjectChemistryen_US
dc.subjectDipoleen_US
dc.subjectFock-space multi-referenceen_US
dc.subjectCoupled-cluster theoryen_US
dc.titleDipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theoryen_US
dc.typeArticleen_US

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