2012 NWChem Workshop, June 8-9
Basic Introduction of Computational Chemistry
- Overview of computational chemistry methods
- Calculating molecular properties
- Choosing the right method
- Overview of NWChem software
- Overview of NWChem capabilities
- NWChem input basics
- NWChem web pages and forum
- Choosing DFT functionals
- Performance of DFT
- Creating DFT input for NWChem
- Excited states with TDDFT
- Overview of hands-on DFT exercises
- The tensor contraction engine
- Ground state coupled cluster approaches
- Creating TCE input for NWChem with examples
- Excited state coupled cluster approaches
- Creating TCE input for excited states with examples
- Properties and linear response
- Introduction into relativistic effects
- Creating input for relativity in NWChem
- Calculating NMR and IR/Raman properties with NWChem
- Using the EMSL Basis Set Exchange to your advantage
- Overview of molecular dynamics (MD) functionality
- Input structure and files for MD
- The QM/MM approach
- QM/MM input and examples
- Faster free energy calculations using the free energy ladder
- Overview of plane wave capabilities in NWChem
- Choosing plane wave basis sets
- Basic input plane wave calculations
- Examples of unit cell and geometry optimizations
- Car-Parinello molecular dynamics with examples