A Guide to Molecular Mechanics and Quantum Chemical Calculations is written by Warren J. Hehre and published by Wavefunction, Inc. in 2003.
In this book following topics are covered
- Potential energy surfaces
- Quantum chemical models
- Molecular mechanics models
- Graphical models
- Equilibrium geometries
- Reaction energies
- Vibrational frequencies and thermodynamic quantities
- Equilibrium conformations
- Transition-state geometries and activation energies
- Dipole moments
- Overview of performance and cost
- Obtaining and using equilibrium geometries
- Using energies for thermochemical and kinetic comparisons
- Dealing with flexible molecules
- Obtaining and using transition-state geometries
- Obtaining and interpreting atomic charges
- Stabilizing unstable molecules
- Kinetically controlled reactions
- Application of graphical models
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