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Journal of Chemical Theory and Computation|June 21, 2023
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry CalculationsMelisa Alkan, Buu Q Pham, Jeff R Hammond, et al.The Journal of Chemical Physics|May 15, 2023
High-performance strategies for the recent MRSF-TDDFT in GAMESSKonstantin Komarov, Vladimir Mironov, Seunghoon Lee, et al.The Journal of Chemical Physics|August 22, 2024
LibERI-A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelismMelisa Alkan, Buu Q Pham, Daniel Del Angel Cruz, et al.Journal of Chemical Theory and Computation|March 7, 2024
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large SystemsTosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, et al.The Journal of Chemical Physics|April 26, 2023
Multi-level parallelization of quantum-chemical calculationsDmitri G Fedorov, Buu Q PhamJournal 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 GaussPageof 27