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1. Introduction to our CyberInfrastructure. Setups and key links.
2. Machine Learning: ChemML
3. Electronic Structure: PySCF, Psi4, Prism, SQA+, OpenMolcas
4. Nonadiabatic Dynamics and Trajectory Surface Hopping with Libra
5. Multiple Spawning with PySpawn
6. Quantum Dynamics in Open Systems with TENSO
7. Course Projects
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2. Machine Learning: ChemML
Overview
Teaching:
min
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min
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