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https://github.com/LCPQ/quantum_package
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Bug in EMSL interface corrected
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parent
42dacb1405
commit
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@ -70,7 +70,7 @@ let run ?o b c m xyz_file =
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in
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let accu =
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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^ "\" " ^ basis
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^ "\" \"" ^ basis ^"\""
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in
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List.map nuclei ~f:(fun x -> x.Atom.element)
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|> apply accu
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@ -102,7 +102,7 @@ let run ?o b c m xyz_file =
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in
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let command =
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^
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"\" " ^ basis ^ " " ^ key
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"\" \"" ^ basis ^ "\" " ^ key
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in
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begin
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let filename =
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