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Dec 13, 2024
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CHEM 652 - Computational Chemistry Units: 3 Theory and application of molecular-scale simulation techniques for molecules, clusters, and condensed phases. Introduction to the use of computational chemistry codes and molecular visualization tools.
Prerequisites: CHEM 651 with grade C- or better. Possible Instructional Methods: Entirely On-ground. Grading: A-F grading only. Student Learning Outcomes - Upon successful completion of this course students will be able to: - Formulate and apply mean-field theories (Hartree-Fock, density functional theory) for the electronic structure of molecules.
- Assess the performance of density functional approximations for electron correlation.
- Utilize computational chemistry codes to perform total energy, geometry optimization, transition state search, and property calculations for small molecules.
- Illustrate and analyze simulation results using molecular visualization tools.
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