0000000000672572

AUTHOR

Alfrede M. Sanchez De Merás

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The CC3 model : An iterative coupled cluster approach including connected triples

1997

An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cluster parametrization is used for the wave function and the method of undetermined Lagrange multipliers is applied to set up a variational coupled cluster energy expression. In this variational formulation, the nth-order amplitudes determine the energy to order 2n+1 and the nth-order multipliers determine the energy to order 2n+2. We have developed an iterative approximate coupled cluster singles, doubles, and triples model CC3, where the triples amplitudes are correct through second order and the singles amplitudes are treated without approximations due to the unique role of singles as appro…

PhysicsMany-body problemsIterative methodIterative methodsGeneral Physics and AstronomyRelaxation (iterative method)Function (mathematics)Perturbation theoryFull configuration interactionUNESCO::FÍSICA::Química físicaPhysics and Astronomy (all)Coupled clusterCoupled cluster calculationsPerturbation theory ; Many-body problems ; Coupled cluster calculations ; Iterative methods ; Wave functions ; Variational techniquesComputational chemistryPerturbation theoryPhysical and Theoretical ChemistryPhysics::Chemical PhysicsWave function:FÍSICA::Química física [UNESCO]ParametrizationWave functionsMathematical physicsVariational techniques
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