The documentation for PySCF can be found here: https://sunqm.github.io/pyscf/
However, it does not explicitly state in the documentation what unit of energy is used. Is there a way to find this out?
$\begingroup$
$\endgroup$
$\begingroup$
$\endgroup$
Same as any other electronic structure code: atomic units are used. The unit of energy is Hartree, $E_h$, in which the ground state energy of hydrogen is exactly $-0.5$. One Hartree is roughly 27.211 386 245 988 eV, see the NIST database. The atomic unit for length is the Bohr radius, $a_0$.
Defining things in terms of atomic units has the huge advantage that the results of a calculation don't depend on the numerical values of various conversion factors, e.g. Å to bohr in the input geometry conversion, and hartree to eV in the energy printout...
-
4$\begingroup$ It should be noted that some codes (VASP) use electron volts. $\endgroup$ – Wychh Jul 27 '20 at 9:04
-
2$\begingroup$ Well yes, but in this case the output usually says eV. Atomic units are dimensionless, which makes them an optimal choice for computer implementations. $\endgroup$ – Susi Lehtola Jul 27 '20 at 9:06
-
-
4$\begingroup$ Defining things in terms of atomic units also has the advantage that the results of the calculations don't depend on the numerical values of various conversion factors, e.g. Å to bohr and eV to hartree... $\endgroup$ – Susi Lehtola Jul 27 '20 at 9:09
-
4$\begingroup$ @SusiLehtola just for long term preservation, I think you should incorporate your second comment into the answer. $\endgroup$ – Tyberius♦ Jul 27 '20 at 14:37
