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missing check for the same basis function on the same center appearing twice #799

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edoapra opened this issue Jun 17, 2023 · 0 comments
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edoapra commented Jun 17, 2023

Describe the bug
The following basis set input section, for a molecule containing the element O, C, Cu,

basis
O   library Def2-TZVP
C   library Def2-TZVP
*   library Def2-TZVP
Cu  library Def2-TZVP
end

results in twice as many basis function as need, with each basis function duplicated on each atom,
instead of the correct number of basis function coming out from the input syntax

basis
O   library Def2-TZVP
C   library Def2-TZVP
Cu  library Def2-TZVP
end

or

basis
*   library Def2-TZVP
end

Additional context
Reported in
https://groups.google.com/g/nwchem-forum/c/pvHxdT7zaY8/m/Zu4Rlra_AwAJ

@edoapra edoapra added the bug label Jun 17, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue Jun 24, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue Jun 24, 2023
@edoapra edoapra mentioned this issue Jun 24, 2023
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