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A simple plugin that allows to compute the overlap between RHF/ROHF orbitals computed with two basis sets

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kannon92/scf_orbital_overlap

 
 

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scf_orbital_overlap

A simple plugin that allows to compute the overlap between RHF/ROHF orbitals computed with two basis sets. See the test.input.dat and test.output.dat files for an example.

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A simple plugin that allows to compute the overlap between RHF/ROHF orbitals computed with two basis sets

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  • C++ 63.8%
  • Python 36.2%