Gaussrate Home Page

Gaussrate 17-B

Gaussrate 17-B provides an interface between two other programs:

Polyrate version 2017, by

Jingjing Zheng, Junwei Lucas Bao, Rubén Meana-Pañeda, Shuxia Zhang, Benjamin J. Lynch, Jos 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, Vasilios S. Melissas,
Jordi Vill, Ivan Rossi, Elena. L. Coitio, Jingzhi Pu, Titus V. Albu
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Rozeanne Steckler
Northwest Alliance for Computational Science & Engineering
Oregon State University, Corvallis, Oregon 97331

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

Gaussian 16 / 09, by M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G.Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara,
K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro,
M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov,
R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant,
S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox,
J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin,
K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg,
S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

Important Note:

Gaussian 09 version E01 does not work with Gaussrate due to a bug in the Gaussian 09 - version E01 code that writes the formatted checkpoint file. Gaussrate 17 - revison B is able to work with both Gaussian 09 - revision D01 and Gaussian 16. Please modify the shuttle file according to the descriptions in the manual.

Gaussrate citation, JCP style

J. Zheng, J. L. Bao, S. Zhang, J. C. Corchado, R. Meana-Pañeda, Y.-Y. Chuang, E. L. Coitiño, B. A. Ellingson, and D. G. Truhlar, Gaussrate 17 (University of Minnesota, Minneapolis, MN, 2017).

Gaussrate citation, ACS style

Zheng, J.; Bao, J. L.; Zhang, S.; Corchado, J. C.; Meana-Pañeda, R.; Chuang, Y.-Y.; Coitiño, E. L.; Ellingson, B. A.; Truhlar, D. G. Gaussrate 17; University of Minnesota: Minneapolis, 2017.

Gaussrate 17-B description:

Gaussrate 17-B revision history
Gaussrate 17-B abstract
Gaussrate 17-B manual
Gaussrate 17-B Quickstart Guide

Licensing and downloading:

Gaussrate - version 17-B is licensed under the Apache License, Version 2.0.
The manual of Gaussrate - version 17-B is licensed under CC-BY-4.0.

Publications of results obtained with the Gaussrate - version 17-B software should cite the program and/or the article describing the program.

No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.

The use of the Gaussrate - version 17-B implies acceptance of the terms of the licenses. The software may be downloaded here.

Note:

Using Gaussrate presupposes that the user has both Polyrate and Gaussian 16 / 09 on the same computer working properly before attempting to run Gaussrate. No part of Polyrate or Gaussian 16 / 09 is contained in Gaussrate 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 Gaussian from Gaussian Inc.

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