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 …
[图书][B] Second quantized approach to quantum chemistry: an elementary introduction
PR Surján - 2012 - books.google.com
The aim of this book is to give a simple, short, and elementary introduction to the second
quantized formalism as applied to a many-electron system. It is intended for those, mainly …
quantized formalism as applied to a many-electron system. It is intended for those, mainly …
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 …
Perspective on natural orbital functional theory
The natural orbital functional (NOF) theory is briefly reviewed. The meaning of the top‐down
and bottom‐up approaches for the construction of a NOF is analyzed. A particular …
and bottom‐up approaches for the construction of a NOF is analyzed. A particular …
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 …
Strongly orthogonal geminals: size-extensive and variational reference states
Strongly orthogonal geminals: size-extensive and variational reference states Page 1 J
Math Chem (2012) 50:534–551 DOI 10.1007/s10910-011-9849-9 ORIGINAL PAPER …
Math Chem (2012) 50:534–551 DOI 10.1007/s10910-011-9849-9 ORIGINAL PAPER …
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 …