Subject: ACES II workshop/quantum chemstry

From: Jan Labanowski <[email-masked]>
Date: Mon, 13 Mar 1995 16:06:54 -0500

Dear Colleague:

We are pleased to announce an ACES II
Workshop, conducted by authors of the program, that will be held from
May 17-20, 1995, at the University of Florida in Gainesville,
Florida. Through a cooperative agreement with Silicon Graphics, Inc.,
the workshop will be conducted on SGI Indigos. Further details are on
the attached announcement. 

To take advantage of inexpensive plane fares that include a
Saturday night stay, the course is scheduled for Wednesday through
Saturday, May 17-20, with arrival on Tuesday night, May 16, and
recommended departure on Sunday, May 21, 1995. Overview lectures coupled
with computer lab sessions are scheduled for Wednesday, Thursday, and
Friday, with all day Saturday, May 20, scheduled for additional work on
applications. 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 reception Tuesday evening and
dinners Wednesday and Friday, held at the best restaurants in the area.
Tuition, which includes lodging, two special dinners, daily continental
breakfasts, and detailed lecture notes, is at an inclusive
$750 per person. Enrollment will
be limited to 20 participants, housed
in single rooms at the Reitz Union on the University of Florida campus.
Although the course is intense, companions are invited to accompany a
participant by payment of an additional
$100 to cover the social affairs.  

If you are interested in registering for our workshop, please
contact Mrs. Yanke in my office at (904) 392-1597 or by e-mail

([email-masked]). Registration plus a check or
purchase order payable to the 
University of Florida Research
Foundation will be required by May
1, 1995, 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

RJB:kjy
Attachment

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

ACES II WORKSHOP

May 17-20, 1995 - 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. All
correlated calculations exploit symmetry through D2h, making
the program unusually fast for applications to symmetric molecules. With
the cooperation of Silicon Graphics, Inc., 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
	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 SGI Indigos 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 20 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]