NWChem: Recent and Ongoing Developments

doi:10.1021/acs.jctc.3c00421

NWChem: Recent and Ongoing Developments

2023-07-17

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Daniel Mejı́a-Rodrı́guez *

DOI：10.1021/acs.jctc.3c00421

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Abstract

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This paper summarizes developments in the NWChem computationalchemistry suite since the last major release (NWChem 7.0.0). Specifically,we focus on functionality, along with input blocks, that is accessiblein the current stable release (NWChem 7.2.0) and in the masterdevelopment branch, interfaces to quantum computing simulators, interfacesto external libraries, the NWChem github repository, and containerizationof NWChem executable images. Some ongoing developments that will beavailable in the near future are also discussed.

Keywords:

DENSITY-FUNCTIONAL THEORY

STATE MOLECULAR-DYNAMICS

BETHE-SALPETER-EQUATION

MOTION COUPLED-CLUSTER

PLANE-WAVE METHOD

PARALLEL IMPLEMENTATION

NONADIABATIC COUPLINGS

MODELING PHOTOPHYSICS

ELECTRONIC-STRUCTURE

EXCITATION-ENERGIES

NWChem: Recent and Ongoing Developments

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