Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2018-10-26
DOI
10.1002/jcc.25730
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
- (2018) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
- (2017) Max Schwilk et al. Journal of Chemical Theory and Computation
- 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
- Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
- (2016) Wei Li et al. MOLECULAR PHYSICS
- Communication: Improved pair approximations in local coupled-cluster methods
- (2015) Max Schwilk et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
- (2015) Hans-Joachim Werner et al. Journal of Chemical Theory and Computation
- Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
- (2015) Dimitrios G. Liakos et al. Journal of Chemical Theory and Computation
- 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 Density Functional Theory
- (2015) Dimitrios G. Liakos et al. Journal of Chemical Theory and Computation
- Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates
- (2014) Shuhua Li et al. ACCOUNTS OF CHEMICAL RESEARCH
- LSQC: Low scaling quantum chemistry program
- (2014) Wei Li et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems
- (2014) Yang Guo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory
- (2014) Yang Guo et al. Science China-Chemistry
- The orbital-specific virtual local triples correction: OSV-L(T)
- (2013) Martin Schütz et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
- (2013) Robert Sedlak et al. Journal of Chemical Theory and Computation
- Cluster-in-molecule local correlation method for large systems
- (2013) Wei Li et al. Science China-Chemistry
- Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory
- (2012) Yuki Kurashige 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
- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
- (2012) James J. P. Stewart JOURNAL OF MOLECULAR MODELING
- 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
- MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
- (2012) Kasper Kristensen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An efficient local coupled cluster method for accurate thermochemistry of large systems
- (2011) Hans-Joachim Werner 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
- Linear scaling coupled cluster method with correlation energy based error control
- (2010) Marcin Ziółkowski et al. JOURNAL OF CHEMICAL PHYSICS
- Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories
- (2010) Wei Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†
- (2010) Wei Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- 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
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now