NWChem: Recent and Ongoing Developments
Daniel Mejia-Rodriguez1, Edoardo Aprà2, Jochen Autschbach3
1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Abstract:
This paper summarizes developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0.0). Specifically, we focus on functionality, along with input blocks, that is accessible in the current stable release (NWChem 7.2.0) and in the "master" development branch, interfaces to quantum computing simulators, interfaces to external libraries, the NWChem github repository, and containerization of NWChem executable images. Some ongoing developments that will be available in the near future are also discussed.
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