2018-08-23 22:00:33 +00:00
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NWChem aims to provide its users with computational chemistry tools that are
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scalable both in their ability to treat large scientific computational chemistry
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problems efficiently, and in their use of available parallel computing resources
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from high-performance parallel supercomputers to conventional workstation
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clusters.
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NWChem software can handle:
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* Biomolecules, nanostructures, and solid-state
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* From quantum to classical, and all combinations
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* Ground and excited-states
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* Gaussian basis functions or plane-waves
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* Scaling from one to thousands of processors
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2020-10-15 06:41:02 +00:00
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* Properties and relativistic effects
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