missing check for the same basis function on the same center appearing twice
edoapra opened this issue · 0 comments
edoapra commented
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