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 |