NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

2010/05/17 by Marat Valiev, M. Valiev, Eric J. Bylaska +19 · 5,829 citations
Chemical Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Byte #Catalysis and Oxidation Reactions #Computational science #Computer science #Fortran #Identifier #Modular design #Operating system #Parallel computing #Porting #Programming language #Python (programming language) #Scalability #Software #Source code #Spectroscopy and Quantum Chemical Studies #Supercomputer #Workstation #Xeon Phi

paper · doi:10.1016/j.cpc.2010.04.018

published in Computer Physics Communications 181(9), 1477-1489 (Elsevier BV)

openalex publication_date 2010/05/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Citations

• A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

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