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50 lines
1.1 KiB
ReStructuredText
50 lines
1.1 KiB
ReStructuredText
.. _mrcc:
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.. program:: mrcc
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.. default-role:: option
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====
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MRCC
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====
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Multi-Reference Coupled Cluster module:
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#. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
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Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
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#. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
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Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
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Using this module requires to have a selected |CAS-SD| wave function.
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EZFIO parameters
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----------------
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.. option:: lambda_type
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Type of amplitudes used. lambda=0 is defined in ref 2, lambda=1 is defined in ref 1
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Default: 0
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.. option:: energy
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|MRCC| energy
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.. option:: energy_pt2
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Selected |MRCC| energy, with |PT2| contribution to estimate the complete |MRCC| energy
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.. option:: perturbative_triples
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If `True`, compute the perturbative contribution of the Triples
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Default: true
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