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Physical and mathematical constants for quantum chemistry.
All values follow CODATA 2018 recommended values.
Constants§
- ANGSTROM_
TO_ BOHR - Conversion: 1 Å = 1.8897259886 Bohr.
- BOHR_
TO_ ANGSTROM - Conversion: 1 Bohr = 0.529177 Å.
- DIIS_
SUBSPACE_ SIZE - Default DIIS subspace size.
- EV_
TO_ HARTREE - 1 eV = 0.0367493 Hartree.
- HARTREE_
TO_ EV - 1 Hartree = 27.211386 eV.
- HARTREE_
TO_ KCAL - 1 Hartree = 627.5095 kcal/mol.
- SCF_
DENSITY_ THRESHOLD - Default SCF density convergence threshold.
- SCF_
ENERGY_ THRESHOLD - Default SCF energy convergence threshold (Hartree).
- SCF_
MAX_ ITER - Default SCF max iterations.