Professor:
Mark S. Gordon
Professor:
CHEM 580: Computational Chemistry
Lecture Slides
- CHEM580 Introduction Slides
- CHEM580 Second Set
- CHEM580 Basis Sets and Pseudopotentials
- CHEM580 Beyond Hartree-Fock
- CHEM580 GAMESS 1
- CHEM580 DFT
- CHEM580 MCSCF
- CHEM580 MCSCF 2
- CHEM580 Solvation
- CHEM580 Global optimization
- CHEM580 Composite Methods
- CHEM580 Excited States
- CHEM580 QM/MM
- CHEM580 Semi-empirical methods
Sample Inputs and Outputs
- NH3 Hessian input (.docx)
- H2O CR-CCL output file (.docx)
- H2O CCSD(T) output file (.docx)
- SiH4 Saddle Point output (.docx)
- C3Si2H8 Saddle point intput (.docx)
- Test files for gamess
- Solvation pertinent files