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Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study

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dc.contributor.author Manohar, Prashant Uday
dc.date.accessioned 2021-11-11T10:56:29Z
dc.date.available 2021-11-11T10:56:29Z
dc.date.issued 2013-05-16
dc.identifier.uri https://www.sciencedirect.com/science/article/pii/S0301010413001511
dc.identifier.uri http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3324
dc.description.abstract In this paper, we have presented and analyzed the extended coupled cluster (ECC) energy functional, truncated up to nth perturbation order in which expansion is limit to operators of the single and double excitations. The expression for the first order energy derivatives based on the above truncation schemes has been derived and numerically analyzed. We have done a comparative study for dipole moment in various perturbative ECC (n) methods (2 ⩽ n ⩽ 5) for three systems (HF, H2O and BH) at equilibrium geometry. We have particularly studied two variants of ECC (4) and ECC (5∗) method for stretched geometry. We have analyzed the contribution of important terms present in ECC functional based on perturbative argument. We have compared our results with standard coupled cluster (CCSD) as well as cubic truncated ECC and also benchmarked with the full CI results wherever available. en_US
dc.language.iso en en_US
dc.publisher Elsiever en_US
dc.subject Chemistry en_US
dc.subject Extended coupled cluster en_US
dc.subject Dipole moment en_US
dc.subject Energy functional en_US
dc.title Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study en_US
dc.type Article en_US


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