NWChem: Recent and Ongoing Developments

Mejia-Rodriguez, Daniel; Aprà, Edoardo; Autschbach, Jochen; Bauman, Nicholas P.; Bylaska, Eric J.; Govind, Niranjan; Hammond, Jeff R.; Kowalski, Karol; Kunitsa, Alexander; Panyala, Ajay; Peng, Bo; Rehr, John J.; Song, Huajing; Tretiak, Sergei; Valiev, Marat; Vila, Fernando D.

doi:10.1021/acs.jctc.3c00421

DOE OSTI · 2204819

NWChem: Recent and Ongoing Developments

Mejia-Rodriguez, Daniel·Aprà, Edoardo·Autschbach, Jochen·Bauman, Nicholas P.·Bylaska, Eric J.·Govind, Niranjan·Hammond, Jeff R.·Kowalski, Karol·Kunitsa, Alexander·Panyala, Ajay·Peng, Bo·Rehr, John J.·Song, Huajing·Tretiak, Sergei·Valiev, Marat·Vila, Fernando D.

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Abstract

In this paper we summarize developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0). Specifically, we focus on functionalities, along with input blocks, that are currently accessible in the current stable release (NWChem 7.2) and master branches, interfaces to quantum computing simulators, interfaces to external libraries, the NWChem GitHub repository, and containerization of NWChem executable images. In conclusion, some of the ongoing developments that will be available in the near future are also discussed.

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Mejia-Rodriguez, Daniel, Aprà, Edoardo, Autschbach, Jochen, Bauman, Nicholas P., Bylaska, Eric J., Govind, Niranjan, Hammond, Jeff R., Kowalski, Karol, Kunitsa, Alexander, Panyala, Ajay, Peng, Bo, Rehr, John J., Song, Huajing, Tretiak, Sergei, Valiev, Marat, Vila, Fernando D.. 2023-07-17. NWChem: Recent and Ongoing Developments. https://doi.org/10.1021/acs.jctc.3c00421

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