All physical quantities in input files require explicit physical units.
The units need to be specified in an easy-to-write, easy-to-parse format.
They should specifically include units relevant to comp. chem., including but definitely not limited to such as angstroms, bohr radii, eV, kcal/mol, wavenumbers, etc.
All physical quantities in input files require explicit physical units.
The units need to be specified in an easy-to-write, easy-to-parse format.
They should specifically include units relevant to comp. chem., including but definitely not limited to such as angstroms, bohr radii, eV, kcal/mol, wavenumbers, etc.