diff --git a/trex.org b/trex.org index 3c57e82..813820c 100644 --- a/trex.org +++ b/trex.org @@ -401,10 +401,9 @@ prim_factor = construction of all the angular functions of each shell. We consider two cases for the angular functions: the real-valued spherical harmonics, and the polynomials in Cartesian coordinates. - In the case of spherical harmonics, the AOs are ordered in - increasing magnetic quantum number ($-l \le m \le l$), and in the case - of polynomials we impose the canonical ordering of the - Libint2 library, i.e + In the case of spherical harmonics, the AOs are ordered as + $0, +1, -1, +2, -2, \dots, +m, -m$ and in the case of polynomials we + impose the canonical (or alphabetical) ordering), i.e \begin{eqnarray} p & : & p_x, p_y, p_z \nonumber \\ @@ -413,6 +412,9 @@ prim_factor = {\rm etc.} \nonumber \end{eqnarray} + Note that there is no exception for $p$ orbitals in spherical + coordinates: the ordering is $0,+1,-1$ which corresponds $p_z, p_x, p_y$. + AOs are defined as \[