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16 lines
668 B
Text
16 lines
668 B
Text
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NWChem aims to provide its users with computational chemistry tools
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that are scalable both in their ability to treat large scientific
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computational chemistry problems efficiently, and in their use of
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available parallel computing resources from high-performance parallel
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supercomputers to conventional workstation clusters.
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The default configuration file is at:
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/usr/share/NWChem-VERSION/nwchemrc.default copy it to your working
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directory.
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If you want to install the Python module set the environment
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variable PYTHON=yes.
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By default it uses a internal blas library, if you want to use
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another blas library please set BLAS=yes and install blas and lapack.
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