NWChem: Recent and Ongoing Developments

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

doi:10.1021/acs.jctc.3c00421

NWChem: Recent and Ongoing Developments

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

Los Alamos National Laboratory

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

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.

Original language	English
Pages (from-to)	7077-7096
Number of pages	20
Journal	Journal of Chemical Theory and Computation
Volume	19
Issue number	20
DOIs	https://doi.org/10.1021/acs.jctc.3c00421
State	Published - Oct 24 2023

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Mejia-Rodriguez, D., Aprà, E., Autschbach, J., Bauman, N. P., Bylaska, E. J., Govind, N., Hammond, J. R., Kowalski, K., Kunitsa, A., Panyala, A., Peng, B., Rehr, J. J., Song, H., Tretiak, S., Valiev, M., & Vila, F. D. (2023). NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation, 19(20), 7077-7096. https://doi.org/10.1021/acs.jctc.3c00421

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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 {\textquotedblleft}master{\textquotedblright} 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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doi = "10.1021/acs.jctc.3c00421",

language = "English",

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AU - Mejia-Rodriguez, Daniel

AU - Aprà, Edoardo

AU - Autschbach, Jochen

AU - Bauman, Nicholas P.

AU - Bylaska, Eric J.

AU - Govind, Niranjan

AU - Hammond, Jeff R.

AU - Kowalski, Karol

AU - Kunitsa, Alexander

AU - Panyala, Ajay

AU - Peng, Bo

AU - Rehr, John J.

AU - Song, Huajing

AU - Tretiak, Sergei

AU - Valiev, Marat

AU - Vila, Fernando D.

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AB - 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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NWChem: Recent and Ongoing Developments

Abstract

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