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< title > Hartree-Fock calculation< / title >
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< meta name = "description" content = " Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out " >
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2019-02-05 16:53:36 +01:00
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2019-02-07 10:03:34 +01:00
< h1 > Hartree-Fock calculation< / h1 >
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Posted on February 4, 2019
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< li > Enter in qpsh mode for auto completion< / li >
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< pre > < code class = "language-bash" > ~/your_path_to_qp/bin/qpsh
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< li > Create an EZFIO DATA BASE from .xyz< / li >
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< pre > < code class = "language-bash" > qp create_ezfio -b 6-31g hcn.xyz
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< li > Run a HF calculation on the EZFIO and put the output in a file< / li >
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< pre > < code class = "language-bash" > qp run scf | tee hcn.ezfio.scf.out
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