Search Results - "Chaudhuri, Rajat K"

Theoretical investigations of electronic spectra of silver atom using all-electron scalar relativistic basis by Chaudhuri, Rajat K., Chattopadhyay, Sudip

“…Exploration of the tractable size basis set that can provide reliable estimates of computed properties for systems containing heavy elements has been the…”
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Theoretical Studies of the Ground and Excited State Structures of Stilbene by Chaudhuri, Rajat K, Freed, Karl F, Chattopadhyay, Sudip, Mahapatra, Uttam Sinha

“…Optimized geometries are evaluated for the ground and low lying excited states of cis-stilbene, trans-stilbene, and 4a,4b-dihydrophenanthrene (DHP) from…”
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Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States by Chattopadhyay, Sudip, Chaudhuri, Rajat K., Sinha Mahapatra, Uttam

“…We present improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO‐CASCI) and IVO‐CASCI‐based multireference Møller–Plesset…”
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Description of the Methylene Amidogene Radical and Its Anion with an Economical Treatment of Correlation Effects Using Density Functional Theory Orbitals by Chaudhuri, Rajat K, Chattopadhyay, Sudip

“…The ground and low-lying excited state electronic structural properties (such as equilibrium geometries, harmonic frequencies, excitation energies, barrier…”
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Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules by Chaudhuri, Rajat K, Chattopadhyay, Sudip

“…Structure vis-à-vis the stability of mono- and poly-atomic buckminsterfullerene (C 60 ) complexes are capable of providing intrigue information about these…”
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State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2 by Chattopadhyay, Sudip, Chaudhuri, Rajat K., Mahapatra, Uttam Sinha

“…Adaptation of improved virtual orbitals (IVOs) in state‐specific multireference perturbation theory using Møller–Plesset multipartitioning of the Hamiltonian…”
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Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory by Sinha Ray, Suvonil, Ghosh, Anirban, Chattopadhyay, Sudip, Chaudhuri, Rajat K

“…Recently a state-specific multireference perturbation theory (SSMRPT) with an improved virtual orbitals complete active space configuration interaction…”
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Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree by Sinha Ray, Suvonil, Manna, Shovan, Chaudhuri, Rajat K., Chattopadhyay, Sudip

“…To obtain even qualitatively correct results of potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C 2 is a…”
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Four-Component Relativistic State-Specific Multireference Perturbation Theory with a Simplified Treatment of Static Correlation by Ghosh, Anirban, Sinha Ray, Suvonil, Chaudhuri, Rajat K, Chattopadhyay, Sudip

“…The relativistic multireference (MR) perturbative approach is one of the most successful tools for the description of computationally demanding molecular…”
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Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation by Ghosh, Anirban, Chaudhuri, Rajat K., Chattopadhyay, Sudip, Mahapatra, Uttam Sinha

“…Using four‐component (4c) relativistic spinors, we present a computationally economical relativistic ab initio method for molecular systems employing our…”
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Multireference perturbation theory with improved virtual orbitals for radicals: More degeneracies, more problems by Sinha Ray, Suvonil, Manna, Shovan, Ghosh, Anirban, Chaudhuri, Rajat K., Chattopadhyay, Sudip

“…IVO‐SSMRPT is an affordable and accurate type of state‐specific multireference perturbation (SSMRPT) theory that adds dynamic correlation energy to improved…”
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State-specific multireference perturbation theory: development and present status by Chattopadhyay, Sudip, Chaudhuri, Rajat K, Mahapatra, Uttam Sinha, Ghosh, Anirban, Ray, Suvonil Sinha

“…The state‐specific multireference perturbation theory (SSMRPT), which provides one state at a time may now gradually become a new useful ab initio tool for…”
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Revisiting the 'cis-effect' in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods by Banerjee, Debi, Ghosh, Anirban, Chattopadhyay, Sudip, Ghosh, Pradipta, Chaudhuri, Rajat K.

“…The relative stabilities of cis- and trans- isomers of 1,2-difluoroethylene and 1,2-difluorodiazene have been studied via the state-specific multireference…”
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Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method by Chattopadhyay, Sudip, Chaudhuri, Rajat K, Freed, Karl F

“…The improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) method is a simplified CAS self-consistent field (SCF),…”
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Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculations by Chattopadhyay, Sudip, Mahapatra, Uttam Sinha, Chaudhuri, Rajat K.

“…We have computed the potential energy surfaces (PESs) of F 2 , Cl 2 , Br 2 , and I 2 using the size-extensive state specific multireference coupled cluster…”
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Reappraisal of Nuclear Quadrupole Moments of Atomic Halogens via Relativistic Coupled Cluster Linear Response Theory for the Ionization Process by Chaudhuri, Rajat K, Chattopadhyay, Sudip, Mahapatra, Uttam Sinha

“…The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of…”
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Profiling the binding motif between Be and Mg in the ground state via a single-reference coupled cluster method by Mahapatra, Uttam Sinha, Banerjee, Debi, Chaudhuri, Rajat K, Chattopadhyay, Sudip

“…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…”
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Taming the Electronic Structure of Lead and Eka-lead (Flerovium) by the Relativistic Coupled Cluster Method by Chaudhuri, Rajat K, Chattopadhyay, Sudip, Mahapatra, Uttam Sinha

“…Theoretical investigations of the superheavy elements (SHEs) are extremely challenging and are often the sole source of useful chemical information…”
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Study of the Ground State Dissociation of Diatomic Molecular Systems Using State-Specific Multireference Perturbation Theory: A Brillouin−Wigner Scheme by Sinha Mahapatra, Uttam, Chattopadhyay, Sudip, Chaudhuri, Rajat K

“…The size-extensive second-order state-specific (or single root) multireference (MR) perturbation theory (SS-MRPT) in the Brillouin−Wigner (BW) form using…”
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Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors by Chaudhuri, Rajat K.

“…The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to…”
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