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0.2.0.0
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@sheepforce sheepforce released this 12 Mar 13:57
0.2.0.0
58b2c29

Exckel can now calculate CDDs by itself (neglecting cross terms), extending its functionality to quantum chemistry software, that MultiWFN can not handle.

  • NWChem support added
  • CDDs can now be calculated in parallel using REPA
  • specific (also dark) states can be selected manually
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