12:15 Lunch

 1:30 Introduction to Force Field Methods: Strengths, Weaknesses, Limitations
Selection of a Force Field: Choices and Parameters
Validation methods. Selected useful comparisons with experiment

 2:30 Break

 2:45 Work Session: Force Field Optimizations for various molecules
Interpreting the output. Establishing trends to maximize confidence in computed results

 4:15 Discussion of ways to incorporate force field calculations into the curriculum
Problems encountered and solutions

 5:30 Dinner

 7:00 Free Lab. Further testing of force field methods and software
Examples include ChemOffice, Spartan, Hyperchem, Cerius2, PCModel

 8:30 Lecture/Presentation. Molecular Orbital Methods Part I. Advantages of having electronic information and what you can do with it
Limitations: practical (size) and theoretical (neglect of electron correlation)
Semiempirical vs. ab initio methods

 10:00 Break

 10:15 Laboratory. Examples to illustrate the following: geometry optimization, heat of
formation, dipole analysis, molecular orbital display, charge/spin population analysis

 11:15 Discussion. Possibilities for curricular integration.
Effective strategies for introducing students to computational
modeling of molecules. Optional formation of interest groups.

 1:30 Presentation/Group Tutorial. Molecular Orbital Methods Part II.
Understanding terminology in MO theory (MNDO vs. AM1 vs. PM3 vs. ZINDO)
How to choose the best semiempirical method. Choosing appropriate hamiltonian methods
Molecular orbital display options. Electronic and vibrational spectra.
Animation of vibrational modes

 2:30 Break

 2:45 Laboratory/work session. Further exploration of semiempirical methods.
Calculation of experimentally measurable quantities for comparison with experiment.
Validation methods. Trouble- shooting strategies.

 4:15 Discussion and progress report. Ways to access on-line help and WWW sites for
discussion of practical problems.

 5:30 Dinner

 7:00 Free format lab. Attendees encouraged to formulate their own problems in MO computation
and to experiment with various software packages.

 8:00 Free format discussion of incorporating test problems into teaching curricula.

 8:30 Lecture/Presentation. Advanced Topics. A brief introduction to ab-initio methods.
Basis set nomenclature, choosing an appropriate basis set.
Configuration interaction and the concept of post-Hartree Fock methods

 10:15 Demonstration and group tutorial.
Dipole moment of CO at different levels of theory, comparison with experiment. Ultraviolet absorption spectrum of conjugated molecules. Individual projects.

 11:15 Discussion. Computational chemistry as an experimental tool in the laboratory.

 12:15 Lunch

 1:30 Prof. Vernon G. S. Box (CCNY)
"New Trends in Molecular Modeling and Molecular Mechanics"

 2:30 Break

 2:45 Round table discussion. Selected vendors available to discuss their companies' viewpoints
and recent initiatives

 5:00 Reception with industrial participants