ACES II Workshop at OSC

Jan K Labanowski jlabanow at magnus.acs.ohio-state.edu
Wed Oct 26 10:49:44 EST 1994


                 ***  ACES II Workshop at OSC ***
 
The developers of the ACES II (Advanced Concepts in Electronic Structure)
ab initio quantum chemical program system and the Ohio Supercomputer Center
will present a two-day intensive workshop on the use of the ACES II program
system on December 9 (Friday) and 10 (Saturday) 1994. The hours will be:
Friday 10:00am to 9:00pm and Saturday 8:00am to 9:00pm. Informal lunches
and dinners will be served during the workshop. The dates were chosen to
accommodate people with busy schedules and to take advantage of supersaver
airfares.
 
Participants will be assigned two to a workstation to promote communication
among users. We assume participants have a basic knowledge of the UNIX
operating system and have performed some quantum calculations in the past,
though prior exposure to ACES II is not anticipated.
 
Brief lectures will cover essential aspects of the underlying theory and
applicability of the program to solving chemical problems for molecular
structure, energetics, and spectra through the use of Many-Body Perturbation
Theory (MBPT), Coupled-Cluster (CC), and Density Functional Theory (DFT)
methods.
 
 
Most of the time will be spent in a series of self-paced laboratory exercises
that are designed to familiarize participants with the use of the program for
a variety of calculation types, ranging from SCF to the most advanced CC and
DFT methods for the treatment of electron correl- ation. Several instructors
will be available throughout the workshop to answer questions and to guide
participants through the exercises. Specific topics covered will include:
 
   Input files, including Z-matrix construction
   Calculation of molecular energies
   Geometry optimizations
   Calculations of vibrational spectra
   Calculations of electronic spectra
   Calculations of NMR chemical shifts and spin-spin coupling constants
   ESR parameters (spin densities and hyperfine coupling constants)
   Calculations of photoelectron spectra
   Density Functional Theory calculations
   Program resource estimations
 
The workshop will be conducted by Prof. R.J. Bartlett, Dr. J.D. Watts, Dr. N.
Oliphant, and graduate students.

 
Lecture notes, laboratory manuals, program manuals, and the recommended text
will be provided.
 
The recommended text for the workshop is : R.J. Bartlett and J.F. Stanton,
"Applications of Post-Hartree-Fock Methods: A Tutorial", in Reviews of
Computational Chemistry, Volume V, Edited by K.B. Lipkowitz and D.B. Boyd,
VCH, New York, 1994.
 
The registration fee is $150 for academic or industrial participants. The fee
includes noon and evening meals on Friday and Saturday. A 50 percent discount
is available for current OSC users and for graduate students accompanying
their advisors.
 
Upon receipt of a committed registration we will mail information to
registrants. A block of rooms will be reserved at a local hotel where
a minibus will be provided to transport participants. However, you are
responsible for making your own travel and lodging reservations.
 
This class is being presented due to popular demand. The class size is
restricted to 20 people, so get your registration in early. Confirmation of
registration will be sent immediately. Placement will be on a first-come basis.
Registration will be accepted through November 15th. Cancellations will be
accepted through November 10th.
 
We reserve the right to cancel the workshop before Nov. 19 and refund the
registration fee in full to those registered.
 
For further information about the program or content of the workshop contact:
aces2 at qtp.ufl.edu or contact Prof. Rodney J. Bartlett, ph: (904)392-1597,
Fax: (904)392-8722.
 
Questions about registration/lodging/transportation should be directed to Aline
Davis: aline at osc.edu, ph. 614-292-9248, Fax: (614)292-7168.
 
Please cut the simple form below and send/fax it to the OSC or
you can sign up for the workshop by filling the registration form
via Internet using WWW client: http://www.osc.edu/aces2-workshop.html
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
 
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                     *** REGISTRATION FORM ***
 
Send it to:
 
        Ohio Supercomputer Center
        c/o Aline Davis
        1224 Kinnear Rd
        Columbus, OH 43212
        Fax: (614)292-7168
        Email: aline at osc.edu
 
I wish to register for the upcoming ACES II Workshop.
 
        Name:_____________________________________________
 
        Affiliation:______________________________________
 
 
        Address:__________________________________________
 
                __________________________________________
 
                __________________________________________
 
        Phone:_______________   Fax:______________________
 
        Email Address:____________________________________
 
 __ Enclosed please find a check for the registration fee.
 
 __ Enclosed please find a purchase order to cover the registration fee.
 
 __ I am registering via email of fax. My check or purchase order should
    be received in the next few days.
 
 
--------------------------------------------

Jan Labanowski
jkl at osc.edu




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