Table of Contents for HTML Slides
CompChem Main Page
Slide 1:
Introduction to Workshop
Slide 2:
Overview of Day One
Slide 3:
Overview of Days Two and Three
Slide 4:
Overview of Days Four and Five
Slide 5:
Goals of Workshop
Slide 6:
Workshop Logistics
Slide 7:
Guiding Questions
Slide 8:
Science: The Study of How Nature Behaves
Slide 9:
Computational Science: A Tripartite Approach
Slide 10:
Application
Slide 11:
Algorithm
Slide 12:
Architecture
Slide 13:
Computational Science Tools
Slide 14:
Sample Problem-Ideal Gas Law
Slide 15:
Tools Used
Slide 16:
Why Computational Chemistry?
Slide 17:
Computational Chemistry Defined
Slide 18:
Computational Chemistry Applications
Slide 19:
Computational Chemsitry Codes
Slide 20:
Models of Atomic Structure
Slide 21:
Atomic Units
Slide 22:
Classical vs. Quantum Models
Slide 23:
Bohr Model
Slide 24:
Quantum Theory in Chemistry
Slide 25:
Electron Configurations
Slide 26:
Approximations in Computational Chemistry
Slide 27:
LCAO Model
Slide 28:
Introduction to MacSpartan
Slide 29:
Levels of Theory Used
Slide 30:
Basis Sets
Slide 31:
Single Point Energy Calculations
Slide 32:
Geometry Optimizations
Slide 33:
Frequency Calculations
Slide 34:
Transition Searches
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