2012 NWChem Workshop, June 8-9
| Friday June 8, 2012 | ||
|---|---|---|
| 8:00 a.m. - 9:00 a.m. | Registration and Breakfast | |
| 9:00 a.m. - 9:10 a.m. | Opening Remarks, Mark Jarrell (LSU) | |
| 9:10 a.m. - 10:10 p.m. | Basic Introduction of Computational Chemistry | (PDF) |
| 10:10 a.m. - 11:10 p.m. | Basic Introduction of NWChem software | (PDF) |
| 11:10 a.m. - 12:10 p.m. | Ground and Excited States with DFT and TDDFT | (PDF) |
| 12:10 p.m. - 12:25 p.m. | Group Picture | |
| 12:30 p.m. - 1:30 p.m. | Lunch | |
| 1:30 p.m. - 2:30 p.m. | Correlated Methods for Ground and Excited states | (PDF) |
| 2:30 p.m. - 5:00 p.m. | Hands-on tutorials | |
| Saturday June 9, 2012 | ||
|---|---|---|
| 8:30 a.m. - 9:00 a.m. | Breakfast | |
| 9:00 a.m. - 10:00 a.m. | Relativity, Spectroscopy and the EMSL Basis Set Library | (PDF) |
| 10:00 a.m. - 11:00 a.m. | Classical Molecular Dynamics and QM/MM | (PDF) |
| 11:00 a.m. - 12:00 p.m. | Ab Initio Plane Wave Molecular Dynamics | (PDF) | 12:00 p.m. - 1:00 p.m. | Lunch |
| 1:00 p.m. - 5:00 p.m. | Hands-on tutorials and getting your science to run | |
| Hands-on Tutorials | |
|---|---|
| Example I: Total energy, geometry optimization, and frequency calculation of Benzene within B3LYP using the DFT module. | (PDF) |
| Transition-State Searching with NWChem. Example: dielsalder.nw | (PDF) |
| Example I: Total energy of Benzene within Hartree-Fock approximation. Example II: Structural optimization of benzene within the Hartree-Fock approximation. Example III: Frequency calculation of benzene within the Hartree-Fock approximation. |
(PDF) |
| Example I: MP2 calculations for Benzene. Example II: Structural optimization of benzene within the MP2 approximation. Example III: Frequency calculation of benzene within the MP2 approximation. Example IV: Comparisons between three different MP2 programs in NWChem. |
(PDF) |
| Example I: Total energy of Benzene within MP2 approximation. Example II: Structural optimization of benzene within the Hartree-Fock approximation. Example III: Frequency calculation of benzene within the Hartree-Fock approximation. |
(PDF) |
| Example I: Coupled-cluster calculations for the water molecule. Example II: Coupled-cluster calculations for the methyl radical. Example III: Coupled-cluster calculations of the excitation energies of the water molecule. |
(PDF) |
| Example: Thermodynamics. | (PDF) |