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

  title={NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations},
  author={Marat Valiev and Eric J. Bylaska and Niranjan Govind and Karol Kowalski and Tjerk P. Straatsma and H. J. J. Van Dam and Dong Wang and Jarek Nieplocha and Edoardo Apr{\'a} and Theresa L. Windus and Wibe A. deJong},
  journal={Computer Physics Communications},
a r t i c l e i n f o a b s t r a c t The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures… CONTINUE READING
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