Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions

dc.contributor.author	Manohar, Prashant Uday
dc.date.accessioned	2021-11-11T10:56:01Z
dc.date.available	2021-11-11T10:56:01Z
dc.date.issued	2019-09
dc.identifier.uri	https://www.sciencedirect.com/science/article/pii/S0009261419304671?via%3Dihub
dc.identifier.uri	http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3317
dc.description.abstract	We present dipole moments and dipole polarizabilities of doublet radicals computed analytically using constrained variational approach (CVA) based Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method with single and double substitutions (SD) after Cholesky decomposition (CD) of electron repulsion integrals (ERI’s) in molecular orbital (MO) basis. We present our results computed with CD tolerance of and and test their accuracy by comparing them with the ones obtained by the conventional CVA-FSMRCCSD.	en_US
dc.language.iso	en	en_US
dc.publisher	Elsiever	en_US
dc.subject	Chemistry	en_US
dc.subject	Dipole polarizabilities	en_US
dc.subject	Fock-space	en_US
dc.title	Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions	en_US
dc.type	Article	en_US

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