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Staff

Ron Shepard

Chemist,
Chemical Dynamics in the Gas Phase

Argonne National Laboratory
Bldg. 200, R111
Chemistry Division
9700 South Cass Avenue
Argonne, IL 60439
Phone: 630-252-3584
Fax: 630-252-4470
E-mail: shepard@tcg.anl.gov

Recent Publications

"A Systematic Ab Initio Investigation on the Open and Cyclic
Structures of Ozone," T. Müller, S. S. Xantheas, H. Dachsel,
R. J. Harrison, J. Nieplocha, R. Shepard, G. S. Kedziora, and
H. Lischka, Chem. Phys. Letters 293, 72-80 (1998)

"High-Performance Computational Chemistry: Hartree-Fock
Electronic Structure Calculations on Massively Parallel
Processors," J. L. Tilson, M. Minkoff, A. F. Wagner, R. Shepard,

P. Sutton, R. J. Harrison, R. A. Kendall, A. T. Wong, The
Int. J. High Performance Computing Applications
13,
291-302 (1999)

"Ab Initio Determination of Americium Ionization Potentials,"
J. L. Tilson, R. Shepard,
C. Naleway, A. F. Wagner, and
W. C. Ermler, J. Chem. Phys. 112, 2292-2300 (2000)

"High-Level Multireference Methods in the Quantum-Chemistry
Program System COLUMBUS: Analytic MR-CISD and
MR-AQCC Gradients and MR-AQCC-LRT for Excited States,
GUGA Spin-Orbit CI, and Parallel CI," H. Lischka, R. Shepard,
R. M. Pitzer, I. Shavitt, M. Dallos,
T. Muller, P. G. Szalay,
M. Seth, G. S. Kedziora, S. Yabushita, and Z. Zhang, Phys.
Chem. Chem. Phys.
3, 664-673 (2001)

"Geometry Optimization of Excited Valence States of
Formaldehyde Using Analytical Multireference Configuration
Interaction Singles and Doubles and Multireference Averaged
Quadratic Coupled-Cluster Gradients, and the Conical Intersection
Formed by the11B1(s-p*)
and the 21A1(p-p*) States,"
M. Dallos, T. Muller, H. Lischka, and R. Shepard, J. Chem. Phys.
114, 746-757 (2001)

"The Calculation of f-f Spectra of Lanthanide and Actinide Ions
by the MCDF-CI Method,"
M. Seth, K. G. Dyall, R. Shepard,
and A. Wagner, J. Phys. B: At. Mol. Opt. Phys. 34, 2383-2406
(2001)

"The Subspace Projected Approximate Matrix (SPAM)
Modification of the Davidson Method," R. Shepard, A. F. Wagner,
J. L. Tilson, and M. Minkoff, J. Comp. Phys. 172 (2), 472-514 (2001)

"An Ab Initio Study of the Ionization Potentials and the f-f
Spectroscopy of Europium Atoms and Ions," C. Naleway,
M. Seth, R. Shepard, A. F. Wagner, J. L. Tilson, W. C. Ermler,
and S. R. Brozell, J. Chem. Phys. 116 (13), 5481-5493 (2002)

"Analytic MRCI Gradient for Excited States: Formalism and
Application to the n-p* Valence- and n-(3s,3p) Rydberg
States of Formaldehyde,” H. Lischka, M. Dallos, and R. Shepard,

Mol. Phys.
100 (11), 1647-1658 (2002)

"Reducing I/O Costs for the Eigenvalue Procedure in
Large-Scale CI Calculations," R. Shepard, I. Shavitt, and
H. Lischka, J. Computational Chem. 23 (11), 1121-1125 (2002)

"An Ab Initio Study of the f-f Spectroscopy of Americium+3,"
J. L. Tilson, C. Naleway, M. Seth, R. Shepard, A. F. Wagner,
and W. C. Ermler, J. Chem. Phys. 116 (13), 5494-5502 (2002)

"A Study of Molecular Bondlengths Using Multireference
Configuration Interaction Methods," G. S. Kedziora, R. Shepard,
M. Seth, H. Lischka, T. Mueller, and M. Dallos (in preparation)

 

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