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Documentation
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@ -345,13 +345,15 @@ let command =
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Command.basic
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~summary: "Quantum Package command"
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~readme:(fun () -> "
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Creates an EZFIO directory from a standard xyz file.
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The basis set is defined as a single string if all the
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atoms are taken from the same basis set, otherwise specific
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elements can be defined as follows:
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Creates an EZFIO directory from a standard xyz file. The basis set is defined
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as a single string if all the atoms are taken from the same basis set,
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otherwise specific elements can be defined as follows:
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-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
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If a file with the same name as the basis set exists, this file will be read.
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Otherwise, the basis set is obtained from the database.
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")
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spec
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(fun o b c d m p xyz_file () ->
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