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Topic: computational-chemistry清除

ADDED

Avogadro 2 plugin and CLI tool for computing and visualizing Intrinsic Bond Orbitals (IBOs) via Psi4. Supports occupied and valence-virtual IBOs with Pipek-Mezey localization, degeneracy resolution, and detailed analysis. Closed-shell systems only.

Developer toolsTesting & debugging

☆ 0Python

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