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Update README.rst in ao_basis
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AbdAmmar 2024-10-15 01:09:49 +02:00 committed by GitHub
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@ -30,3 +30,16 @@ the two electron integrals.
Complex Gaussian-Type Orbitals (cGTOs)
=====================================
Complex Gaussian-Type Orbitals (cGTOs) are also supported:
.. math::
\chi_i(\mathbf{r}) = x^a y^b z^c \sum_k c_{ki} \left( e^{-\alpha_{ki} \mathbf{r}^2 - \imath \mathbf{k}_{ki} \cdot \mathbf{r} - \imath \phi_{ki}} + \text{C.C.} \right)
where:
- :math:`\alpha \in \mathbb{C}` and :math:`\Re(\alpha) > 0` (specified by ``ao_expo`` and ``ao_expo_im_cgtos``),
- :math:`\mathbf{k} = (k_x, k_y, k_z) \in \mathbb{R}^3` (specified by ``ao_expo_pw``),
- :math:`\phi = \phi_x + \phi_y + \phi_z \in \mathbb{R}` (specified by ``ao_expo_phase``).