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physics.chem-ph2023
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully…
physics.chem-ph2023
A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz +2
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamilt…