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After this course, you will be able to program and numerically solve chemical problems including
- Geometry optimization (given a force field)
- Molecular vibrations
- Normal mode vibrations of polyatomic molecules
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This course illustrates how computers can be used to solve chemical problems numerically. Explicitly, we will write computer code to numerically solve anharmonic vibrations, find equilibrium geometries, and normal mode vibrations of polyatomic molecules. This is used to predict vibration absorption spectra that can be observed experimentally, or to compute contributions to the partition function. You will learn numerical methods and gain hands-on experience translating a chemical problem into computer code, converging numerical results, and exploiting symmetry and using basis-set contractions to speed up numerical calculations.
Basic programming skills for example in MATLAB or Python are required.
Instructional Modes
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You should have finished the obligatory chemistry courses on quantum mechanics, chemical bonding, and computer programming.
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Computer assignments (pass / fail)
Written exam
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