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quantum_package/src/AOs/ASSUMPTIONS.rst

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2014-04-10 22:07:04 +02:00
* The atomic orbitals are normalized:
.. math::
\int \left(\chi_i({\bf r}) \right)^2 dr = 1
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* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
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* The AO coefficients and exponents are ordered in increasing order of exponents