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times-software / OCEAN

BSE code for core spectroscopy
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Improvements to core-level shift scripts and docs #189

Open jtv3 opened 7 years ago

jtv3 commented 7 years ago

v2.1

  1. Improve the feedback to the user from core_shift.pl
  2. More carefully document what is happening in the manual

v2.2

  1. Example exploring CLS across materials
  2. Comparisons to various delta SCF approaches
jtv3 commented 7 years ago

fixes for 2.1 are merged into develop

dasc01 commented 7 years ago

what would be a good series of materials to explore CLS?

jtv3 commented 7 years ago

Maybe Tod's lithium compounds? Maybe just the ordered/crystalline ones w/o any MD disorder. If you can get his inputs then there wouldn't be as much set up work to get a compare with other theory.