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University of Ontario Institute of Technology

Feb 10, 2025

2019-2020 Graduate Academic Calendar

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2019-2020 Graduate Academic Calendar [ARCHIVED CALENDAR]

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MCSC 6170G - Computational Chemistry

Accessible introduction to the fundamental principles underlying different methods from classical to quantum theories and from first principles through to the latest advances in the area. The main focus is on molecular structures and energetics. Molecular properties and aspects of spectroscopy and dynamics are also covered. Topics include forcefield and electronic-structure methods, electron correlation, basis sets, density functional theory, relativistic methods, hybrid quantal/classical models, excited electronic states, wave function analysis, molecular properties, transition state theory and reaction dynamics and optimization techniques.
Credit hours: 3
Prerequisite(s): Introductory quantum mechanics and undergraduate mathematics. MCSC 6010G and MCSC 6020G .
Cross-listed: MTSC 6710G - Computational Chemistry .

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