Publication Type
Journal
Journal Name
Computer Physics Communications
Publication Date
Page Numbers
1477 to 1489
Volume
181
Issue
9
Abstract
The latest release of NWChem delivers an open-source computational chemistry
package with extensive capabilities for large scale simulations of chemical
and biological systems. Utilizing a common computational framework,
diverse theoretical descriptions can be used to provide the best solution for
a given scientific problem. Scalable parallel implementations and modular
software design enables efficient utilization of current computational architectures.
This paper provides an overview of NWChem focusing primarily
on the core theoretical modules provided by the code and their parallel performance.