

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: 6302523584
Fax: 6302524470
Email: 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,
7280 (1998)
"HighPerformance Computational
Chemistry: HartreeFock
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,
291302 (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, 22922300 (2000)
"HighLevel Multireference Methods
in the QuantumChemistry
Program System COLUMBUS: Analytic MRCISD and
MRAQCC Gradients and MRAQCCLRT for Excited States,
GUGA SpinOrbit 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, 664673 (2001)
"Geometry Optimization of Excited
Valence States of
Formaldehyde Using Analytical Multireference Configuration
Interaction Singles and Doubles and Multireference Averaged
Quadratic CoupledCluster Gradients, and the Conical Intersection
Formed by the1^{1}B_{1}(sp^{*})
and the 2^{1}A_{1}(pp^{*})
States,"
M. Dallos, T. Muller, H. Lischka, and R. Shepard, J. Chem. Phys.
114, 746757 (2001)
"The Calculation of ff Spectra
of Lanthanide and Actinide Ions
by the MCDFCI Method," M. Seth, K. G.
Dyall, R. Shepard,
and A. Wagner, J. Phys. B: At. Mol. Opt. Phys. 34, 23832406
(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), 472514
(2001)
"An Ab Initio Study of the Ionization
Potentials and the ff
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), 54815493 (2002)
"Analytic MRCI Gradient for Excited
States: Formalism and
Application to the np* Valence and n(3s,3p)
Rydberg
States of Formaldehyde,” H. Lischka, M. Dallos, and R. Shepard,
Mol. Phys. 100 (11), 16471658 (2002)
"Reducing I/O Costs for the Eigenvalue
Procedure in
LargeScale CI Calculations," R. Shepard, I. Shavitt, and
H. Lischka, J. Computational Chem. 23 (11), 11211125 (2002)
"An Ab Initio Study of the ff 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), 54945502 (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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