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Title: Multi-level coupled cluster theory

We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and present proof of principle applications. The formalism is an essential tool in order to obtain size-intensive complexity in the calculation of local molecular properties.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim (Norway)
  2. (United States)
  3. Institute of Molecular Science, University of Valencia, ES-46980 Paterna, Valencia (Spain)
Publication Date:
OSTI Identifier:
22415394
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL BONDS; DECOMPOSITION; DENSITY MATRIX; ELECTRON CORRELATION; ELECTRONS; HARTREE-FOCK METHOD; PAULI PRINCIPLE; WAVE FUNCTIONS