Browsing IIAP Publications by Subject "Coupled cluster"

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Communication: Viewing The Ground And Excited Electronic Structures of Platinum And Its Ion Through The Window of Relativistic Coupled Cluster Method

Sinha Ray, Suvonil; Chaudhuri, R. K; Chattopadhyay, S (American Institute of Physics, 2017-07)

Highly accurate electronic structure calculations are often needed to supplement scant experimental data. We report the ground 3 D 3 and some selected low lying excited/ionized states of Pt and its ions obtained using ...
Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculations

Chattopadhyay, S; Mahapatra, Uttam Sinha; Chaudhuri, R. K (Taylor & Francis, 2014-10)

We have computed the potential energy surfaces (PESs) of F2, Cl2, Br2, and I2 using the size-extensive state specific multireference coupled cluster (SS-MRCC) method. The MR character of the system considered here at large ...
Reappraisal of Nuclear Quadrupole Moments of Atomic Halogens via Relativistic Coupled Cluster Linear Response Theory for the Ionization Process

Chaudhuri, R. K; Chattopadhyay, S; Mahapatra, U. S (American Chemical Society, 2013-11-27)

The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of $^{35}$Cl, $^{79}$Br, and $^{127}$I nuclei. The EFGs resulting ...

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