Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 12, Pages 124117
Publisher
AIP Publishing
Online
2018-03-28
DOI
10.1063/1.5021898
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
- (2018) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method
- (2017) Thomas Kjærgaard JOURNAL OF CHEMICAL PHYSICS
- SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
- (2017) Fabijan Pavošević et al. JOURNAL OF CHEMICAL PHYSICS
- A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
- (2017) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
- Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform
- (2017) Péter R. Nagy et al. JOURNAL OF CHEMICAL PHYSICS
- Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
- (2017) Qianli Ma et al. Journal of Chemical Theory and Computation
- Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
- (2017) Achintya Kumar Dutta et al. Journal of Chemical Theory and Computation
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Towards a pair natural orbital coupled cluster method for excited states
- (2016) Achintya Kumar Dutta et al. JOURNAL OF CHEMICAL PHYSICS
- SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
- (2016) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient
- (2016) Dmytro Bykov et al. JOURNAL OF CHEMICAL PHYSICS
- SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
- (2016) Fabijan Pavošević et al. JOURNAL OF CHEMICAL PHYSICS
- Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)
- (2016) Filipe Menezes et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
- (2016) Dipayan Datta et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals
- (2016) Hans-Joachim Werner JOURNAL OF CHEMICAL PHYSICS
- Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
- (2016) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach
- (2016) Péter R. Nagy et al. Journal of Chemical Theory and Computation
- Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework
- (2016) Chong Peng et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The PNO–MP2 gradient and its application to molecular geometry optimisations
- (2016) Marius S. Frank et al. MOLECULAR PHYSICS
- Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
- (2016) Wei Li et al. MOLECULAR PHYSICS
- Energy-Based Molecular Fragmentation Methods
- (2015) Michael A. Collins et al. CHEMICAL REVIEWS
- Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
- (2015) Peter Pinski et al. JOURNAL OF CHEMICAL PHYSICS
- Linear-scaling implementation of the direct random-phase approximation
- (2015) Mihály Kállay JOURNAL OF CHEMICAL PHYSICS
- A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
- (2015) Ondřej Demel et al. Journal of Chemical Theory and Computation
- Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size
- (2015) Qianli Ma et al. Journal of Chemical Theory and Computation
- Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model
- (2015) Janus J. Eriksen et al. Journal of Chemical Theory and Computation
- Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems
- (2014) Yang Guo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- An efficient linear-scaling CCSD(T) method based on local natural orbitals
- (2013) Zoltán Rolik et al. JOURNAL OF CHEMICAL PHYSICS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory
- (2012) Ida-Marie Høyvik et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
- (2012) Kasper Kristensen et al. JOURNAL OF CHEMICAL PHYSICS
- The orbital-specific-virtual local coupled cluster singles and doubles method
- (2012) Jun Yang et al. JOURNAL OF CHEMICAL PHYSICS
- A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems
- (2012) Wei Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
- (2011) David P. Tew et al. JOURNAL OF CHEMICAL PHYSICS
- A general-order local coupled-cluster method based on the cluster-in-molecule approach
- (2011) Zoltán Rolik et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor factorizations of local second-order Møller–Plesset theory
- (2011) Jun Yang et al. JOURNAL OF CHEMICAL PHYSICS
- A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations
- (2011) Kasper Kristensen et al. Journal of Chemical Theory and Computation
- Local correlation calculations using standard and renormalized coupled-cluster approaches
- (2009) Wei Li et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
- (2009) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
- (2009) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives
- (2009) M. Pitoňák et al. Journal of Chemical Theory and Computation
- Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
- (2009) Joachim Friedrich et al. Journal of Chemical Theory and Computation
- Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation
- (2008) Tomasz Janowski et al. Journal of Chemical Theory and Computation
- Natural Linear-Scaled Coupled-Cluster Theory with Local Transferable Triple Excitations: Applications to Peptides
- (2008) Thomas F. Hughes et al. JOURNAL OF PHYSICAL CHEMISTRY A
Become a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get StartedAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started