Browsing by Subject "Spectroscopic parameters"

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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, ...
State-specific complete active space multireference Møller–Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides

Chattopadhyay, S; Mahapatra, U. S; Chaudhuri, R. K (Springer, 2012-04)

Assessment of the complete active space-based state-specific multireference Møller–Plesset perturbation theory, SS-MRMPPT, has been performed on the ground states of HX (X = F, Cl, and Br) systems through the computation ...

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