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NWChem: Recent and Ongoing Developments
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DOI：10.1021/acs.jctc.3c00421.png)
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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
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5.5
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1.1W
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5.4W
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