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Browsing by Author "Sinha Ray, Suvonil"

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Combined complete active space configuration interaction and perturbation theory applied to conformational energy prototypes: Rotation and inversion barriers

Sinha Ray, Suvonil; Mahapatra, U. S; Chaudhuri, R. K; Chattopadhyay, S (Elsevier B.V, 2017-11)

A second-order multireference perturbation theory, termed as IVO-SSMRPT which allows the use of CASCI reference wave functions with improved virtual orbitals (IVO) for capturing static correlation and state-specific ...
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 ...
Four-component relativistic state-specific multireference perturbation theory with a simplified treatment of static correlation

Ghosh, A; Sinha Ray, Suvonil; Chaudhuri, R. K; Chattopadhyay, Sudip (American Chemical Society, 2017-02-23)

The relativistic multireference (MR) perturbative approach is one of the most successful tools for the description of computationally demanding molecular systems of heavy elements. We present here the ground state dissociation ...
Four-component relativistic state-specific multireference perturbation theory with a simplified treatment of static correlation

Ghosh, A; Sinha Ray, Suvonil; Chaudhuri, R. K; Chattopadhyay, Sudip (American Chemical Society, 2017-02-23)

The relativistic multireference (MR) perturbative approach is one of the most successful tools for the description of computationally demanding molecular systems of heavy elements. We present here the ground state dissociation ...
A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds

Sinha Ray, Suvonil; Ghosh, A; Shit, Anindita; Chaudhuri, R. K; Chattopadhyay, S (Royal Society of Chemistry Publishing, 2017-09)

he present investigation reports on the prospect of usi ng state specific multireference perturbation theory (SSMRPT) with an improved virtual orbital complete ac tive space configuration interaction (IVO-CASCI) reference ...
Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory

Sinha Ray, Suvonil; Ghosh, A; Chattopadhyay, S; Chaudhuri, R. K (American Chemical Society, 2016-07-28)

Recently a state-specific multireference perturbation theory (SSMRPT) with an improved virtual orbitals complete active space configuration interaction (IVO-CASCI) reference function has been proposed for treating electronic ...

Browsing by Author "Sinha Ray, Suvonil"

Browsing by Author "Sinha Ray, Suvonil"

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