Subject: CCP6 Booklet on "High Accuracy Potentials for Quantum Dynamics"

From: Jonathan Tennyson <j.tennyson|at|ucl.ac.uk>
Date: Fri, 30 Jan 2004 14:57:20 +0000 (GMT)

We recently organised a CCP1/CCP6/ChemReact Workshop at UCL on
"High Accuracy Potentials for Quantum Dynamics"
We have now produced a booklet containing short reviews by the
Workshop participants, and single copies of this are available
free of charge to interested researchers (until we run out).

The booklet is intended as an "introductory guide" rather than as
conference proceedings. Each invited speaker was asked to write a
brief summary of their work in the field and to set in context, in
a style that would be useful for researchers in related areas.

Copies have already been sent out automatically to the Workshop
participants and to everyone on the CCP6 Newsletter mailing list.

If you are not in either of the above groups and you would like a
copy, please email

Christine Johnston <christine.johnston|at|ucl.ac.uk>

Your email should include your _postal_ address in a format that
can easily be cut-and-pasted onto an address label.

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High Accuracy Potentials for Quantum Dynamics"
edited by Andrea Miani, Jonathan Tennyson and Tanja van Mourik
published by CCP6, Daresbury, 2003.
107 pages

ISBN 0-9545289-0-5

Contents:

Ground-State Potential Energy Surfaces at the Focal Point
Attila G. Cs`sz`r

The Explicitly Correlated Coupled-Cluster
Models CC2-R12 and CCSD(R12)
Wim Klopper

Exploiting Systematic Basis Set Convergence for Accurate Potential Energy Surfaces
Kirk A. Peterson

Relativistic, Quantum Electrodynamic and Electroweak Effects in Molecules
H. M. Quiney

The Role of Born-Oppenheimer Breakdown Terms in the Prediction of Accurate
Transition Frequencies for Ordinary Molecules
David~W. Schwenke

The Asymptotic Regions of the Potential Energy Surfaces Relevant
for the O(3P) + O2(X3Sigmag-) -O3 and
O(3P) + OH(X2Pi) -O2(X3Sigmag-) + H(2S) Reactions
Claire Gillery and Pavel Rosmus

Two Exothermic Reactions in the {}``Lithium Chemistry'' Network:
LiH+H -Li+H2 and LiH+ + H -Li+ +H2. A Comparison of Computed
Potential Energy Surfaces.
E. Bodo, R. Martinazzo and F. A. Gianturco

Spectroscopic Determination of Ground and Excited State Potential Energy Surfaces.
K. Ahmed, G. G. Balint-Kurti and C. M. Western

> From Single- to Multi-Sheeted Potential Energy Surfaces: a
Dual Strategy for Accurate Global Forms
A. J. C. Varandas

Adiabatic and Diabatic Intermolecular Potentials
for Open-Shell Complexes and Their Applications.
J. Klos, W. Zeimen, V. Lotrich, G. C. Groenenboom and A. van der Avoird

Intermolecular Interaction Potentials
Krzysztof Szalewicz

Accurate Coupled-Cluster Potential Energy Surfaces:
Large Calculations on Cyclopropenylidene Anharmonicities
Timothy J. Lee and Christopher E. Dateo

Vibrational Effects on Molecular Properties:
the Dalton Approach
Trygve Helgaker and Torgeir A. Ruden, Dan Jonsson,
Kenneth Ruud, Peter R. Taylor and Per-Olof Astrand

Subwavenumber Accuracy for the Ab Initio Rotation-Vibration
Transitions of Water.
Oleg Polyansky

Analytical Energy Gradients for Internally Contracted Second-Order
Multi-reference Perturbation Theory (CASPT2)
Hans-Joachim Werner and Paolo Celani

Model Hamiltonians for Accelerating Orbital Basis Convergence
Peter J. Knowles

-----------------------
Jonathan Tennyson,
Department of Physics & Astronomy,       mailto:   j.tennyson|at|ucl.ac.uk
University College London,               Tel (work): +(44) 20 7679 7809
Gower Street,                            Tel (home): +(44) 20 8340 9225
London   WC1E 6BT, UK                    Fax (if you must): +(44) 20 7679 7145
http://www.tampa.phys.ucl.ac.uk/jonny