Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Name
5.0055522.pdf
Description
Published version
Size
14.48 MB
Format
Adobe PDF
Checksum (MD5)
6c99fd312f862fc690a3da5a6cc8e7ae
Author(s)
Van Voorhis, Troy
Date Issued
2021
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Citation
Van Voorhis, Troy. 2021. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package." The Journal of Chemical Physics, 155 (8).
Version
Final published version
Abstract
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution 4.0 International license
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1063/5.0055522
