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[ 源代码: nwchem  ]

软件包: nwchem-data (6.1-6)

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High-performance computational chemistry software (data files)

NWCHem is a computational chemistry program package. It provides methods which 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.

This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files.

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