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- W2087551426 abstract "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." @default.
- W2087551426 created "2016-06-24" @default.
- W2087551426 creator A5029209831 @default.
- W2087551426 creator A5056916272 @default.
- W2087551426 creator A5068845938 @default.
- W2087551426 date "2014-12-08" @default.
- W2087551426 modified "2023-10-17" @default.
- W2087551426 title "Multi-level coupled cluster theory" @default.
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- W2087551426 doi "https://doi.org/10.1063/1.4903195" @default.
- W2087551426 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25494730" @default.
- W2087551426 hasPublicationYear "2014" @default.
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