The workshop is a joint venture of NSCCS, PNNL and Env-Rad-Net.
NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Scope of the workshop:
This two day workshop will introduce researchers in the field of computational chemistry to the NWChem software package. NWChem aims to provide its users with computational chemistry tools that can handle (bio)molecules, nanostructures, and solid-state from quantum to classical, and all combinations thereof. It can describe ground and excited-states, a variety of properties and relativistic effects. NWCHem offers gaussian basis functions or plane-waves and it scales from one to thousands of processors. There will be opportunities to talk to experts, to meet fellow researchers and to present a poster of your current work.
List of covered topics:
Basic Introduction of NWChem
General Input Structures of NWChem
Ground and Excited States with DFT and TDDFT
Relativity and Spectroscopy
Correlated Methods for Ground and Excited States
QM/MM
Parallelisation and Benchmarking
Solid State Application
How to run NWCHem on HPC (ARCHER)
NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Scope of the workshop:
This two day workshop will introduce researchers in the field of computational chemistry to the NWChem software package. NWChem aims to provide its users with computational chemistry tools that can handle (bio)molecules, nanostructures, and solid-state from quantum to classical, and all combinations thereof. It can describe ground and excited-states, a variety of properties and relativistic effects. NWCHem offers gaussian basis functions or plane-waves and it scales from one to thousands of processors. There will be opportunities to talk to experts, to meet fellow researchers and to present a poster of your current work.
List of covered topics:
Basic Introduction of NWChem
General Input Structures of NWChem
Ground and Excited States with DFT and TDDFT
Relativity and Spectroscopy
Correlated Methods for Ground and Excited States
QM/MM
Parallelisation and Benchmarking
Solid State Application
How to run NWCHem on HPC (ARCHER)
