Convert angstrom to bohr for qcschema #657
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kikomiss
approved these changes
Feb 5, 2025
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Apparently, QcSchema stores geometries in Bohr instead of Angstroms. Xyz files and almost all other input formats in computational chemistry use Angstrom as the units for geometries. However, QcSchema bucks this trend by storing the geometry in Bohr. This PR is to convert the geometry from Angstom to Bohr.