mirror of
https://github.com/LCPQ/quantum_package
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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
52 lines
627 B
ReStructuredText
52 lines
627 B
ReStructuredText
.. _cassd:
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.. program:: cassd
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.. default-role:: option
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=====
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CASSD
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=====
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Selected |CAS-SD|.
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EZFIO parameters
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----------------
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.. option:: energy
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Calculated CAS-SD energy
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.. option:: energy_pt2
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Calculated selected CAS-SD energy with PT2 correction
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.. option:: do_ddci
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If true, remove purely inactive double excitations
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Default: False
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.. option:: do_only_1h1p
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If true, do only one hole/one particle excitations
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Default: False
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.. option:: do_singles
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If true, do only single excitations
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Default: True
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.. option:: do_doubles
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If true, do only double excitations
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Default: True
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