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46 lines
1.1 KiB
ReStructuredText
==========
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AOs Module
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==========
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This module describes the atomic orbitals basis set.
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An atomic orbital :math:`\chi` centered on nucleus A is represented as:
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.. math::
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\chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2}
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The AO coefficients are normalized as:
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.. math::
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{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2} dr
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Assumptions
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===========
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.. Do not edit this section. It was auto-generated from the
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.. ASSUMPTIONS.rst file.
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* The atomic orbitals are normalized:
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.. math::
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\int \left(\chi_i({\bf r}) \right)^2 dr = 1
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* The AO coefficients in the EZFIO files are not normalized
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* The AO coefficients and exponents are ordered in increasing order of exponents
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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