Difference between revisions of "NWChem"
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NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle | NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle | ||
| − | + | * Biomolecules, nanostructures, and solid-state | |
| − | + | * From quantum to classical, and all combinations | |
| − | + | * Ground and excited-states | |
| − | + | * Gaussian basis functions or plane-waves | |
| − | + | * Scaling from one to thousands of processors | |
| − | + | * Properties and relativistic effects | |
Revision as of 16:28, 15 April 2015
Description
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Ground and excited-states
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativistic effects
Required Modules
Serial
- gcc/4.7.2
- nco
System Variables
- HPC_NCO_DIR - installation directory
- HPC_NCO_BIN - executable binary directory
- HPC_NCO_LIB - library directory
- HPC_NCO_INC - include directory
Installation
See the NWChem_Install page for NWChem installation notes.