Dipayan Datta

发表

Recent developments in the general atomic and molecular electronic structure system.

Michael W. Schmidt, Alistair P. Rendell, Bryce M. Westheimer, 2020, The Journal of chemical physics.

PDG: A Composite Method Based on the Resolution of the Identity.

Buu Q. Pham, M. Gordon, Dipayan Datta, 2021, The journal of physical chemistry. A.

Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.

Dipayan Datta, M. Nooijen, Ondřej Demel, 2013, The Journal of chemical physics.

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties.

J. Gauss, Dipayan Datta, D. Datta, 2014, The Journal of chemical physics.

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

F. Neese, Dipayan Datta, Simone Kossmann, 2016 .

A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches.

J. Gauss, Dipayan Datta, D. Datta, 2013, Journal of chemical theory and computation.

Multireference equation-of-motion coupled cluster theory.

Dipayan Datta, M. Nooijen, D. Datta, 2012, The Journal of chemical physics.

57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory.

F. Neese, Dipayan Datta, Masaaki Saitow, 2020, The Journal of chemical physics.

Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory.

J. Gauss, Dipayan Datta, D. Datta, 2019, Journal of chemical theory and computation.

A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals

Dipayan Datta, D. Mukherjee, D. Jana, 2006 .

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model.

M. Gordon, Dipayan Datta, D. Datta, 2021, Journal of chemical theory and computation.

Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme.

J. Gauss, Dipayan Datta, D. Datta, 2015, The Journal of chemical physics.

A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets

Dipayan Datta, D. Mukherjee, D. Datta, 2008 .

An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

Dipayan Datta, D. Mukherjee, D. Datta, 2009, The Journal of chemical physics.