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(emsl29)Computational Quantum Chemistry

EMSL Project ID
2254
Award DOI
https://dx.doi.org/10.46936/cpbl.proj.2001.2254/60002983

Abstract

To gain experience in the use of the EMSL computational resources and in the development of programs for massively parallel computers in preparation for collaboration in the DOE BES SciDAC project. Calculations will be performed on a variety of small and large molecules using NWchem and other chemistry codes.

Project Details

Project type
Capability Research
Start Date
2001-10-10
End Date
2003-09-30
Status
Closed
Released Data Link
https://search.emsl.pnnl.gov/?project_id_search=2254

Team

Principal Investigator

Henry Schaefer
Institution
University of Georgia

Team Members

Henry Woodcock
Institution
University of Georgia

Michael Schuurman
Institution
University of Georgia

Kurt Sattelmeyer
Institution
University of Georgia

Nancy Richardson
Institution
University of Georgia

Chaeho Pak
Institution
University of Georgia

Joseph Larkin
Institution
University of Georgia

Joseph Kenny
Institution
Sandia National Laboratory

Jason Gonzales
Institution
Emory University

Nicole Brinkman
Institution
University of Georgia

Nathan DeYonker
Institution
University of North Texas

Robert Harrison
Institution
University of Tennessee

Related Publications

DeYonker NJohn, Y Yamaguchi, C Pak, HF Schaefer, WD Allen, and KA Peterson. 2004. "Low-Lying Electronic States of FeNC and FeCN: A Theoretical Journey into Isomerization and Quartet/Sextet Competition ." Journal of Chemical Physics 120(10):4726-4741.
G Tschumper, G Yan, Brinkman NR, and HF Schaefer. 2003. "An Alternative Mechanism for the Dimerization of Formic Acid." Journal of Physical Chemistry A 107(51):10208-10216.