Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Q Ma, HJ Werner - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
[HTML][HTML] Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled …
In this communication, an improved perturbative triples correction (T) algorithm for domain
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
[HTML][HTML] Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster …
C Riplinger, P Pinski, U Becker, EF Valeev… - The Journal of chemical …, 2016 - pubs.aip.org
This is a companion to: Sparse maps—A systematic infrastructure for reduced-scaling
electronic structure methods. I. An efficient and simple linear scaling local MP2 method that …
electronic structure methods. I. An efficient and simple linear scaling local MP2 method that …
[HTML][HTML] A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …
provides accurate and reliable molecular electronic wave functions and energies for many …
An efficient and near linear scaling pair natural orbital based local coupled cluster method
C Riplinger, F Neese - The Journal of chemical physics, 2013 - pubs.aip.org
An efficient and near linear scaling pair natural orbital based local coupled cluster method | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Is it possible to obtain coupled cluster quality energies at near density functional theory cost? Domain-based local pair natural orbital coupled cluster vs modern …
The recently developed domain-based local pair natural orbital coupled cluster theory with
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework
The local coupled cluster method DLPNO-CCSD (T) allows calculations on systems
containing hundreds of atoms to be performed while typically reproducing canonical CCSD …
containing hundreds of atoms to be performed while typically reproducing canonical CCSD …
Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem
RJ Bartlett, GD Purvis - International Journal of Quantum …, 1978 - Wiley Online Library
Many‐body (diagrammatic) perturbation theory (mbpt), coupled‐pair many‐electron theory
(cpmet), and configuration interaction (ci) are investigated with particular emphasis on the …
(cpmet), and configuration interaction (ci) are investigated with particular emphasis on the …
Theoretical models incorporating electron correlation
JA Pople, JS Binkley, R Seeger - International Journal of …, 1976 - Wiley Online Library
Some methods of describing electron correlation are compared from the point of view of
requirements for theoretical chemical models. The perturbation approach originally …
requirements for theoretical chemical models. The perturbation approach originally …