Electronic Structure Theory Group IIT Bombay

Exploring the accuracy of a low scaling similarity transformed equation of motion method for vertical excitation energies

2018

期刊 Journal of chemical theory and computation

作者 Robert Izsak · Frank Neese · Marcel Nooijen · Achintya Kumar Dutta*

Lower scaling approximation to EOM-CCSD: a critical assessment of the ionization problem

2018

期刊 International Journal of Quantum Chemistry

作者 Achintya Kumar Dutta* · Nayana Vaval · Sourav Pal

Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation

2017

期刊 Molecular Physics

作者 Robert Izsak · Frank Neese · Achintya Kumar Dutta*

A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism

2017

期刊 The Journal of Chemical Physics

作者 Robert Izsak · Frank Neese · Achintya Kumar Dutta*

Automatic active space selection for the similarity transformed equations of motion coupled cluster method

2017

期刊 The Journal of Chemical Physics

作者 Robert Izsak · Frank Neese · Marcel Nooijen · Achintya Kumar Dutta*

Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency

2017

期刊 Journal of Chemical Sciences

作者 Prashant Manohar · Achintya Kumar Dutta* · Dinesh Kumar

Electron Detachment and Subsequent Structural Changes of Water Clusters

2016

期刊 The Journal of Physical Chemistry A

作者 Sourav Pal · Achintya Kumar Dutta* · Turbashu Sengupta · Susanta Das

Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

2016

期刊 The Journal of Chemical Physics

作者 Robert Izsak · Frank Neese · Achintya Kumar Dutta*

Towards a pair natural orbital coupled cluster method for excited states

2016

期刊 The Journal of Chemical Physics

作者 Robert Izsak · Frank Neese · Achintya Kumar Dutta*

A new scheme for perturbative triples correction to (0, 1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples

2015

期刊 The Journal of Chemical Physics

作者 Sourav Pal · Nayana Vaval · Achintya Kumar Dutta*

Electron attachment to DNA and RNA nucleobases: An EOMCC investigation

2015

期刊 International Journal of Quantum Chemistry

作者 Sourav Pal · Nayana Vaval · Turbashu Sengupta · Achintya Kumar Dutta*

EOMIP-CCSD (2)*: An Efficient Method for the Calculation of Ionization Potentials

2015

期刊 Journal of chemical theory and computation

作者 Sourav Pal · Nayana Vaval

Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties

2015

期刊 Molecular Physics

作者 Sourav Pal · Jitendra Gupta · Debarati Bhattacharya · Achintya Kumar Dutta*

Excited state geometry optimisation using Fock-space multi-reference coupled cluster method

2014

期刊 Molecular Physics

作者 Sumantra Bhattacharya

Ground state of naphthyl cation: Singlet or triplet?

2014

期刊 The Journal of Chemical Physics

作者 Sourav Pal · Nayana Vaval · Prashant Manohar

Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra

2014

期刊

作者 Sourav Pal · Nayana Vaval · Jitendra Gupta

Partitioned EOMEA-MBPT (2): An Efficient N 5 Scaling Method for Calculation of Electron Affinities

2014

期刊 Journal of chemical theory and computation

作者 Himadri Pathak · Sourav Pal · Nayana Vaval · Jitendra Gupta

Structure, Stability, and Properties of the Trans Peroxo Nitrate Radical: The Importance of Nondynamic Correlation

2014

期刊 The Journal of Physical Chemistry A

作者 Manzoor Dar · Sourav Pal · Nayana Vaval

A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via indium mediated allylation of α-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction

2013

期刊 RSC Advances

Performance of the EOMIP-CCSD (2) method for determining the structure and properties of doublet radicals: a benchmark investigation

2013

期刊 Journal of chemical theory and computation

作者 Sourav Pal · Nayana Vaval

Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods

2013

期刊 The Journal of Chemical Physics

作者 Debashree Ghosh · Sourav Pal

Conformational modulation of Ant–Pro oligomers using chirality alteration of proline residues

2012

期刊 Organic and Biomolecular Chemistry

作者 Gangadhar S Sanjayan · Pr Rajmohanan · Sourav Pal · Amol S Kolmale · Sangram S Kale

Extended coupled cluster for Raman and infrared spectra of small molecules

2012

期刊 Chemical Physics

作者 Nayana Vaval · Sourav Pal · Sayali P Joshi

Friedel–Crafts Acylation Reactions Using Esters

2012

期刊 European Journal of Organic Chemistry

作者 Sourav Pal · Sumantra Garai · Subhash P Chavan

NO x Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation

2012

期刊 Journal of chemical theory and computation

作者 Sourav Pal · Nayana Vaval

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Exploring the accuracy of a low scaling similarity transformed equation of motion method for vertical excitation energies

Lower scaling approximation to EOM-CCSD: a critical assessment of the ionization problem

Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation

A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism

Automatic active space selection for the similarity transformed equations of motion coupled cluster method

Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency

Electron Detachment and Subsequent Structural Changes of Water Clusters

Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

Towards a pair natural orbital coupled cluster method for excited states

A new scheme for perturbative triples correction to (0, 1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples

Electron attachment to DNA and RNA nucleobases: An EOMCC investigation

EOMIP-CCSD (2)*: An Efficient Method for the Calculation of Ionization Potentials

Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties

Excited state geometry optimisation using Fock-space multi-reference coupled cluster method

Ground state of naphthyl cation: Singlet or triplet?

Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra

Partitioned EOMEA-MBPT (2): An Efficient N 5 Scaling Method for Calculation of Electron Affinities

Structure, Stability, and Properties of the Trans Peroxo Nitrate Radical: The Importance of Nondynamic Correlation

A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via indium mediated allylation of α-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction

Performance of the EOMIP-CCSD (2) method for determining the structure and properties of doublet radicals: a benchmark investigation

Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods

Conformational modulation of Ant–Pro oligomers using chirality alteration of proline residues

Extended coupled cluster for Raman and infrared spectra of small molecules

Friedel–Crafts Acylation Reactions Using Esters

NO x Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation