Step-by-Step SCF Polarization
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MM Atoms: Neutral gray atoms polarize, creating a blue negative pole and a yellow positive pole.
QM Density: The green orb represents electron density. A gradient shows it being pulled by the MM field.
1. Define QM/MM regions.
2. Compute QM energy & 1-RDMs.
3. Compute induced dipoles in MM region from 1-RDMs.
4. Repeat steps 2-3 until energy converges.