Practical Exercises in Quantum Chemistry

Program

        Basic Skills

       1.Getting Started

               Introduction to Quantum Chemistry User Interface

               The Molecular Editor

       2.Compute & Analyze

               Set Up Calculation

               Launch Calculation

               Monitor Running Job

               Analyze Results

               Auxiliary Excercises

               Production Series

       1.Glyoxal Isomerization

               Calculate the Equilibrium Structure

               Find the Transition State Structure

               Further Computations

       2.The Water Dimer

               Calculate the Equilibrium Structure

               Saddlepoints on the Potential Energy Hypersurface

               Basis Set Superposition Error (BSSE)

       3.Woodward-Hoffmann Rules: The Dissociation Reaction CH2=O => C=O + H2

               Symmetry Considerations

               Compute the Transition State

               1,2 Hydrogen shift

       4.Van der Waals Interactions

               Calculate the Helium Atom

               Calculate the Helium Dimer

               Lennard-Jones Potential

               BSSE Considerations

               Calculate the Helium Trimer

       5.Rotation-Vibration Spectrum of HCl

               Generate Energy Points

               Fit the Potential Curve

       6.Thermochemistry:

          The Computation of a Heat of Reaction at Room Pressure and Temperature

               Optimize Geometries

               Correct for ZPVE

               Estimate the Translational, Rotational, and Vibrational Thermal

               Energies

               Relate Internal Energy and Enthalpy

       7.Kinetics: The Methyl-Hydrogen Reaction

               Preliminary Calculations

               Using TheRate Program 

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