NWCHEMRATE Home Page

July 17, 2021

NWCHEMRATE 2019

Lu Gem Gao, Jingjing Zheng, Mark A. Iron, Benjamin A. Ellingson, José C. Corchado, Yao-Yuan Chuang, Xuefei Xu and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455-0431, USA

POLYRATE 2017-C, by

Jose C. Corchado, Yao-Yuan Chuang, Patton L. Fast, Wei-Ping Hu, Yi-Ping
Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio
Fernandez Ramos, Benjamin A. Ellingson, Benjamin J. Lynch, Jingjing Zheng,
Vasilios S. Melissas, Jordi Villà, Ivan Rossi, Elena L. Coitino,
Jingzhi Pu, Titus V. Albu
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Rozeanne Steckler
San Diego Supercomputer Center
P.O. Box 85608, San Diego, California 92138-5608

Bruce C. Garrett
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, Washington 99352

Alan D. Isaacson
Department of Chemistry and Biochemistry
Miami University Oxford, Ohio 45056

and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

and
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D.
Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, NWChem: A Comprehensive
and Scalable Open-Source Solution for Large Scale Molecular Simulations, Comput.
Phys. Commun. 181, 1477-1489 (2010).

NWCHEMRATE 2019 description:

revision history

abstract

manual

To obtain NWCHEMRATE:

The NWCHEMRATE package is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain NWCHEMRATE from Minnesota, please fill out the online license form at the link below. You will then receive the password required for downloading by email. NWCHEMRATE distribution at Minnesota is currently being handled by Software Manager.

user or group license form

site license form

Download

Note:

Using NWCHEMRATE presupposes that the user has both POLYRATE 2017-C and NWChem 6.8 on the same computer working properly before attempting to run NWCHEMRATE. No part of POLYRATE 2017-C or NWChem 6.8 is contained in NWCHEMRATE or needs to be modified for running this program. Thus the user should first obtain POLYRATE from the University of Minnesota, and the user should obtain NWChem from Pacific Northwest National Laboratory, Richland, Washington.

Links to other pages of interest:

Don Truhlar's Home Page

Density Functionals from the Truhlar Group

Source Code of CF22D

Computational Chemistry at the University of Minnesota

Minnesota Supercomputing Institute

Department of Chemistry at the University of Minnesota

This document last modified on Oct. 20, 2022
Updated by: Software Manager