Browsing IIAP Publications by Author "Banerjee, Debi"

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Profiling the binding motif between Be and Mg in the ground state via a single-reference coupled cluster method

Mahapatra, U. S; Banerjee, Debi; Chaudhuri, R. K; Chattopadhyay, S (Taylor & Francis, 2015-06)

We present a study on the performance of our iterative triples correction for the coupled cluster singles and doubles excitations (CCSDT-1a+d) method for computation of potential energy surface (PES), spectroscopic constants, ...
Revisiting the ‘cis-effect’ in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods

Banerjee, Debi; Ghosh, Anirban; Chattopadhyay, Sudip; Ghosh, Pradipta; Chaudhuri, R. K (Taylor & Francis, 2014-12)

The relative stabilities of cis- and trans- isomers of 1,2-difluoroethylene and 1,2 difluorodiazene have been studied via the state-specific multireference coupled cluster (SS-MRCC) method and its perturbative counterpart ...

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