Restricted active space configuration interaction methods for strong correlation: Recent developments
D Casanova - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …
configuration interaction (RASCI) methodology within the hole and particle approximation …
A local correlation model that yields intrinsically smooth potential-energy surfaces
JE Subotnik, M Head-Gordon - The Journal of chemical physics, 2005 - pubs.aip.org
We demonstrate an algorithm for computing local coupled-cluster doubles (LCCD) energies
that form rigorously smooth potential-energy surfaces and which should be fast enough for …
that form rigorously smooth potential-energy surfaces and which should be fast enough for …
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 …
Excess electron transfer in defined donor-nucleobase and donor-DNA-acceptor systems
C Behrens, MK Cichon, F Grolle, U Hennecke… - Long-Range Charge …, 2004 - Springer
The transfer of positive charge through DNA has been investigated in great detail over the
last couple of years. In this area, major new mechanistic insights have been gained using …
last couple of years. In this area, major new mechanistic insights have been gained using …
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 …
[图书][B] Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin Volume III
EJ Brändas, ES Kryachko - 2013 - books.google.com
Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past
five decades, through his basic contributions to the development of the conceptual …
five decades, through his basic contributions to the development of the conceptual …
Localized orbital theory and ammonia triborane
In a previous paper [J. Subotnik, Y. Shao and W. Liang, and M. Head-Gordon, J. Chem.
Phys., 2004, 121, 9220], we proposed a new and efficient method for computing localized …
Phys., 2004, 121, 9220], we proposed a new and efficient method for computing localized …