NWChem: Recent and Ongoing Developments.

Daniel Mejía-Rodríguez Edoardo Apra Jochen AutschbachNicholas P BaumanEric J Bylaska Niranjan Govind Jeff R Hammond Karol KowalskiAlexander KunitsaAjay PanyalaBo Peng John J Rehr Huajing Song Sergei Tretiak Marat Valiev Fernando D Vila

Published in: Journal of chemical theory and computation (2023)

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.

Keyphrases

deep learning
molecular dynamics
convolutional neural network
optical coherence tomography
machine learning
drug discovery