699 citations
- Centre National de la Recherche ScientifiqueFR2 papers
- Laboratoire de Physique des Lasers, Atomes et MoléculesFR2 papers
- Université de LilleFR2 papers
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- Aalto UniversityFI1 paper
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- Advanced Micro Devices (United States)US1 paper
- Ames National LaboratoryUS1 paper
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physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
physics.chem-ph2020★ 366 cited
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…