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

Abstract 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. This paper provides an overview of NWCh... Title of program: NWChem Catalogue Id: AEGI_v1_0 Nature of problem Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Versions of this program held in the CPC repository in Mendeley Data AEGI_v1_0; NWChem; 10.1016/j.cpc.2010.04.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)