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Browsing IIAP Publications by Author "Mahapatra, Uttam Sinha"

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Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States

Chattopadhyay, Sudip; Chaudhuri, R. K; Mahapatra, Uttam Sinha (John Wiley & Sons, 2011-10)

We present improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) and IVO-CASCI-based multireference Møller–Plesset perturbation theory (MRMPPT) calculations with an aim to elucidate ...
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 ...
Fock-space multireference coupled-cluster calculations of the hyperfine structure of isoelectronic 33S− and 35,37Cl

Madhulita Das; Chaudhuri, R. K; Chattopadhyay, Sudip; Mahapatra, Uttam Sinha (American Physical Society, 2011-10)

Due to its flexibility and possible systematic improvement, the Fock-space (FS) multireference coupled-cluster (MRCC) method remains a very important tool for the computation of energy differences of spectroscopic interest. ...
State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

Chattopadhyay, S; Chaudhuri, R. K; Mahapatra, Uttam Sinha (John Wiley & Sons, 2015-05-12)

Adaptation of improved virtual orbitals (IVOs) in state‐specific multireference perturbation theory using Møller–Plesset multipartitioning of the Hamiltonian (IVO‐SSMRPT) is examined in which the IVO‐complete active space ...

Browsing IIAP Publications by Author "Mahapatra, Uttam Sinha"

Browsing IIAP Publications by Author "Mahapatra, Uttam Sinha"

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