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https://github.com/LCPQ/quantum_package
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92 lines
1.6 KiB
ReStructuredText
92 lines
1.6 KiB
ReStructuredText
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.. _ao_basis:
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.. program:: ao_basis
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.. default-role:: option
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========
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AO_Basis
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========
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This module describes the atomic orbitals basis set.
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An |AO| :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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Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
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include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
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this normalization factor.
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The |AOs| are also sorted by increasing exponent to accelerate the calculation of
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the two electron integrals.
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EZFIO parameters
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----------------
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.. option:: ao_basis
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Name of the |AO| basis set
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.. option:: ao_num
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Number of |AOs|
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.. option:: ao_prim_num
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Number of primitives per |AO|
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.. option:: ao_prim_num_max
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Maximum number of primitives
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Default: =maxval(ao_basis.ao_prim_num)
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.. option:: ao_nucl
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Index of the nucleus on which the |AO| is centered
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.. option:: ao_power
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Powers of x, y and z for each |AO|
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.. option:: ao_coef
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Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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.. option:: ao_expo
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Exponents for each primitive of each |AO|
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.. option:: ao_md5
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MD5 key, specific of the |AO| basis
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.. option:: ao_cartesian
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If true, use |AOs| in Cartesian coordinates (6d,10f,...)
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Default: false
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