Tutor: Mark S. Gordon
Let's Learn About Quantum Chemistry!
Introductory Material
- Introduction to Quantum Chemistry (39 slides)
- Introduction to GAMESS (32 slides)
- From Schrodinger to Hartree-Fock (CHEM580 - 43 slides)
- Basis Sets and Pseudopotentials (.pptx - 34 slides)
Methods (PDF files)
- Density Functional Theory (19 slides)
- Introduction to MCSCF I (29 slides)
- Introduction to MCSCF II (46 slides)
- Review of Solvation Methods (69 slides)
- Review of Excited States Methods (62 slides)
- Composite Methods (11 slides)
- Global Optimization
- Coarse Graining (12 slides)
Example GAMESS Jobs (PDF files)
- NH3 Optimization Output
- NH3 Hessian Input
- NH3 Hessian Output
- Planar NH3 Hessian Input
- Planar NH3 Hessian Output
- Glycine MAKEFP Input (plain text)
- Glycine MAKEFP Input (.doc)
Guest Lectures
- CEEIS Presentation (pdf)
- FMO Presentation (pdf)
- FMO Example Inputs and Outputs (.zip file)
- FMO References (pdf)
Need More?
- The ACS PRF Summer School Lectures (Undergraduate Level)
- Lectures on Electronic Structure Theory (Graduate Level)
- An Introduction to Theoretical Chemistry by Jack Simons