Tutorial 10: DFTB charges, Bader analysis, NBOs, and Occupations
Step 1. DFTB: Pre-optimize and ChargesStep 2. Bader analysis and NBOs
Step 3. Occupations
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Tutorial 10: DFTB charges, Bader analysis, NBOs, and OccupationsStep 1. DFTB: Pre-optimize and ChargesStep 2. Bader analysis and NBOs Step 3. Occupations |
