Local treatment of electron correlation in coupled cluster theory
C Hampel, HJ Werner - The Journal of chemical physics, 1996 - pubs.aip.org
The closed‐shell coupled cluster theory restricted to single and double excitation operators
(CCSD) is formulated in a basis of nonorthogonal local correlation functions. Excitations are …
(CCSD) is formulated in a basis of nonorthogonal local correlation functions. Excitations are …
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
M Schütz, HJ Werner - The Journal of Chemical Physics, 2001 - pubs.aip.org
A new implementation of local coupled-cluster theory with single and double excitations
(LCCSD) is presented for which asymptotically all computational resources (CPU, memory …
(LCCSD) is presented for which asymptotically all computational resources (CPU, memory …
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
M Schütz - The Journal of Chemical Physics, 2000 - pubs.aip.org
A new method for the perturbative calculation of the correlation energy due to connected
triple excitations (T) in the framework of local coupled cluster theory is presented, for which …
triple excitations (T) in the framework of local coupled cluster theory is presented, for which …
Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
M Schütz - The Journal of chemical physics, 2002 - pubs.aip.org
A new O (N) method for the iterative treatment of connected triple substitutions in the
framework of local coupled cluster theory is introduced here, which is the local equivalent of …
framework of local coupled cluster theory is introduced here, which is the local equivalent of …
Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state
A special version of multi-reference perturbation theory is investigated which differs from
standard ones by using a zeroth order Hamiltonian that contains two-electron terms …
standard ones by using a zeroth order Hamiltonian that contains two-electron terms …
On the perturbation of multiconfiguration wave functions
A simple variant of perturbation theory is used to correct reference states of a general
multiconfigurational character. The full solution of an active space is not required, and no …
multiconfigurational character. The full solution of an active space is not required, and no …
Comparative study of multireference perturbative theories for ground and excited states
MR Hoffmann, D Datta, S Das, D Mukherjee… - The Journal of …, 2009 - pubs.aip.org
Three recently developed multireference perturbation theories (PTs)—generalized Van
Vleck PT (GVVPT), state-specific multireference PT (SS-MRPT), and multiconfiguration PT …
Vleck PT (GVVPT), state-specific multireference PT (SS-MRPT), and multiconfiguration PT …
Partitioning in multiconfiguration perturbation theory
A simple and effective formulation of multi‐configuration perturbation theory is reviewed
emphasizing the various possibilities for partitioning the Hamiltonian. We study different …
emphasizing the various possibilities for partitioning the Hamiltonian. We study different …
Analysis and Assessment of Knowles' Partitioning in Many-Body Perturbation Theory
A detailed analysis of a new partitioning in many-body perturbation theory recently proposed
by Knowles (J. Chem. Phys. 156, 011101, 2022), termed “perturbation adapted …
by Knowles (J. Chem. Phys. 156, 011101, 2022), termed “perturbation adapted …
Many-Body Perturbation Theory with Localized Orbitals—Kapuy's Approach
In this contribution the application of localized molecular orbitals for the separation of local
and long-range correlation effects in extended systems is studied in the framework of the …
and long-range correlation effects in extended systems is studied in the framework of the …