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Journal of Chemical Theory and Computation|July 19, 2021
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization ModelDipayan Datta, Mark S GordonJournal of Chemical Theory and Computation|October 25, 2023
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP DirectivesDipayan Datta, Mark S GordonThe Journal of Physical Chemistry. A|October 18, 2021
PDG: A Composite Method Based on the Resolution of the IdentityBuu Q Pham, Dipayan Datta, Mark S GordonThe Journal of Physical Chemistry. A|February 15, 2023
Quantum Chemical Modeling of Propellant DegradationJorge L Galvez Vallejo, Garrett M Tow, Edward J Maginn, et al.Journal of Chemical Theory and Computation|November 20, 2015
A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster ApproachesDipayan Datta, Jürgen GaussThe Journal of Chemical Physics|December 5, 2012
Multireference equation-of-motion coupled cluster theoryDipayan Datta, Marcel NooijenThe Journal of Chemical Physics|September 15, 2014
Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical propertiesDipayan Datta, Jürgen GaussThe Journal of Chemical Physics|August 7, 2009
An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applicationsDipayan Datta, Debashis MukherjeeThe Journal of Chemical Physics|July 10, 2015
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 schemeDipayan Datta, Jürgen GaussThe Journal of Chemical Physics|February 10, 2011
The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theoryDipayan Datta, Debashis MukherjeePageof 27