10.3. Units and Conversion Factors

Internally the program uses atomic units. This means that the unit of energy is the Hartree (Eh) and the unit of length is the Bohr radius (\(a_0\)). The following conversion factors to other units are used:

1 Eh	=	27.2113834 eV
1 eV	=	8065.54477 cm\(^{-1}\)	= 23.0605 \(\frac{\text{kcal} }{\text{mol} }\)
1 cm\(^{-1}\)	=	29979.2458 MHz
1 \(a_0\)	=	0.5291772083 Å
1 a.t.u.	=	2.4188843 10\(^{-17}\) s