Subject: Aces II workshop

From: "Ajith Perera" <[email-masked]>
Date: Tue, 26 Nov 1996 17:45:18 -0500

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Dear Colleague:

We are pleased to announce an ACES II Workshop, conducted by authors of
the program, that will be held from January 12-15, 1997, at the University of 
Florida in Gainesville, Florida. Through a cooperative agreement with IBM.,
the workshop will be conducted on IBM 39H or equivalent. Further details
are on the attached announcement or our web site (http://www.qtp.ufl.edu/
Aces2/wkshp)

To take advantage of inexpensive plane fares that include a
Saturday night stay, we have scheduled the workshop for Sunday through
Wednesday, January 12-15, with your potential arrival on Saturday,
January 11, 1997 and start of workshop will be Sunday afternoon.
Recommended departure is on Thursday, January 16, 1997. The workshop is
a "hands on course" which provides an opportunity to run a
wide variety of calculations for various properties. The "hands
on" lab experience will be coupled with a few overview lectures.
We also devote time to hear about your research
problems and try to assist you in using ACES II to help solve them.

Social events include a welcoming cocktail/buffet Sunday evening and
dinner Wednesday evening. Tuition, a group dinner, refreshments and
detailed lecture notes, is at an inclusive $500.00  per person.
Enrollment will be limited to 24 participants, housed at the Reitz Union
on the University of Florida campus. Please make your own reservations at
the Reitz Union Hotel (352-392-2151), but we will gladly assist. We have 
reserved a block of rooms for participants ranging from $38.00 to $50.00
per night. (Please refer to the ACES II Workshop when you make your 
reservations.)
Although the course is intense, companions are invited to accompany a 
participant
by payment of an additional $50.00 to cover the social affairs.

If you are interested in registering for our workshop, please contact
Kathy Fuller in my office at (352) 392-1598 or by e-mail
([email-masked]) as soon as possible. Reservations are on a first-come 
basis.
The registration form plus a check or purchase order payable to the University
of Florida Research Foundation will be required by December 30, 1996,
and should be sent directly to me at the Quantum Theory Project,
P.O. Box 118435, University of Florida, Gainesville, FL 32611-8435

We hope that you or some of your colleagues will find our course to be
of interest. If we can provide any further information, please contact
us

Sincerely

Rodney J. Bartlett
Graduate Research Professor
of Chemistry and Physics

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

ACES II WORKSHOP

January 12-15, 1997 - University of Florida - Gainesville, Florida

Advanced Concepts in Electronic Structure II (ACES II) is a
very fast, easily used program directed at high-level, correlated,
ab initio studies of molecules. It
offers the most modern methods based upon coupled-cluster (CC) theory
and its finite-order, many-body perturbation theory (MBPT=MP)
approximations; all augmented by analytical gradients; as well as
density functional theory (DFT). The program offers many unique,
recently developed methods that open new vistas for application (See
course text for a summary of many ACES II applications, R. J. Bartlett
and J.F. Stanton, "Application of Post-Hartree-Fock Methods: Atutorial
," in Reviews of Computational Chemistry, 5, P. 65, eds. D. Boyd
and K. Lipkowitz, VCH publishers, New York, NY, (1994). All
correlated calculations exploit symmetry through D2h, making
the program unusually fast for applications to symmetric molecules. With
the cooperation of IBM, this "hands-on" workshop
will demonstrate how to perform correlated ACES II applications
for the following topics:

        Energies, Molecular Structures, and Vibrational Spectra
        Electronic Excited States and UV-vis Spectra
        NMR Shielding Constants NMR Spin-Spin Coupling Constants
        Photoelectron Spectra
        Molecular Properties, like Moments, Spin Densities, Field
        Gradients, etc.
        Polarizabilities and Hyperpolarizabilities
	Transition State Searches and Activation Barriers
        Visualization of Molecular Densities and Related Quantities
        And many other topics...

All the above apply the newest techniques based on coupled-cluster
(CC) theory, including triple excitations, with restricted, restricted
open shell, unrestricted, and quasi-restricted (RHF, ROHF, UHF, QRHF)
reference functions with analytical gradients; for excited states, the
new equation-of-motion coupled-cluster (EOM-CC) theory and the
two-determinant (TD-CC) theory; for ionization and electron attachment
processes (EOM-IP CC and EOM-EA CC); for first-order properties, the
CC/MBPT "relaxed density" approach; and for second-order
properties, EOM-CC.

The methods are described in overview lectures followed by
supervised applications on IBM 39H or equivalent designed to illustrate 
the approach. Time is also provided to enable you to investigate your own
applications with expert assistance. We also address topics like
computer resource management. Attendance is limited to 24 people on a
first-come basis.

        For further information:

                Rodney J. Bartlett
                Quantum Theory Project
                University of Florida
                P. O. Box 118435
                Gainesville, FL 32611-8435
                (904) 392-1597 or [email-masked]

      or our web site http://www.qtp.ufl.edu/Aces2/wkshp