Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules
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Title
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules
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Keywords
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Journal
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
Publisher
American Chemical Society (ACS)
Online
2023-11-03
DOI
10.1021/acs.jctc.3c00627
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Note: Only part of the references are listed.- Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
- (2023) Hans-Joachim Werner et al. Journal of Chemical Theory and Computation
- Software update: The ORCA program system—Version 5.0
- (2022) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Assessment of DLPNO‐CCSD (T)‐ F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method
- (2022) Bun Chan et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach
- (2022) Mihály Kállay et al. Journal of Chemical Theory and Computation
- Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems
- (2021) Zhigang Ni et al. Journal of Chemical Theory and Computation
- DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
- (2021) Georgi L. Stoychev et al. JOURNAL OF CHEMICAL PHYSICS
- Size-consistent explicitly correlated triple excitation correction
- (2021) Mihály Kállay et al. JOURNAL OF CHEMICAL PHYSICS
- Implicit solvation in domain based pair natural orbital coupled cluster ( DLPNO‐CCSD ) theory
- (2021) Miquel Garcia‐Ratés et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]
- (2020) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
- (2020) Benedikt M. Flöser et al. Journal of Chemical Theory and Computation
- The ORCA quantum chemistry program package
- (2020) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
- (2020) Ashutosh Kumar et al. JOURNAL OF CHEMICAL PHYSICS
- Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations
- (2020) Ahmet Altun et al. Journal of Chemical Theory and Computation
- Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods
- (2020) Abhishek Sirohiwal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Cluster-in-Molecule Local Correlation Approach for Periodic Systems
- (2019) Yuqi Wang et al. Journal of Chemical Theory and Computation
- Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)
- (2019) Peter Pinski et al. JOURNAL OF CHEMICAL PHYSICS
- A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
- (2019) Achintya Kumar Dutta et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and its Application to Geometry Optimizations of Large Systems
- (2019) Zhigang Ni et al. Journal of Chemical Theory and Computation
- Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
- (2019) Kevin Carter-Fenk et al. Journal of Physical Chemistry Letters
- Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
- (2019) Péter R. Nagy et al. Journal of Chemical Theory and Computation
- Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
- (2019) Dimitrios G. Liakos et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- Optimization of the linear-scaling local natural orbital CCSD(T) method: improved algorithm and benchmark applications
- (2018) Péter R. Nagy et al. Journal of Chemical Theory and Computation
- Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
- (2018) Tamara Husch et al. Journal of Chemical Theory and Computation
- Explicitly correlated local coupled-cluster methods using pair natural orbitals
- (2018) Qianli Ma et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems
- (2018) Zhigang Ni et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)
- (2017) 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
- 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
- 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
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- The divide-expand-consolidate coupled cluster scheme
- (2017) Thomas Kjaergaard et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- 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
- 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
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- (2015) Qianli Ma et al. Journal of Chemical Theory and Computation
- Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
- (2015) Rebecca Sure et al. Journal of Chemical Theory and Computation
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- (2014) Yang Guo et al. Science China-Chemistry
- Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
- (2013) Denis Usvyat JOURNAL OF CHEMICAL PHYSICS
- 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
- What is the most efficient way to reach the canonical MP2 basis set limit?
- (2013) Dimitrios G. Liakos et al. MOLECULAR PHYSICS
- 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
- Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment
- (2012) Jinmei Zhang et al. Journal of Chemical Theory and Computation
- 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
- Explicitly Correlated R12/F12 Methods for Electronic Structure
- (2011) Liguo Kong et al. CHEMICAL REVIEWS
- Explicitly Correlated Electrons in Molecules
- (2011) Christof Hättig et al. CHEMICAL REVIEWS
- An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
- (2011) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient local coupled cluster method for accurate thermochemistry of large systems
- (2011) Hans-Joachim Werner et al. JOURNAL OF 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
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)
- (2010) Roman M. Balabin JOURNAL OF CHEMICAL PHYSICS
- Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
- (2010) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
- Communications: Explicitly correlated second-order Møller–Plesset perturbation method for extended systems
- (2010) Toru Shiozaki 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 explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
- (2009) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly correlated connected triple excitations in coupled-cluster theory
- (2009) Andreas Köhn JOURNAL OF CHEMICAL PHYSICS
- 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
- Simplified CCSD(T)-F12 methods: Theory and benchmarks
- (2009) Gerald Knizia et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
- (2008) Frank Neese et al. CHEMICAL PHYSICS
- A diagonal orbital-invariant explicitly-correlated coupled-cluster method
- (2008) David P. Tew et al. CHEMICAL PHYSICS LETTERS
- Explicitly correlated coupled cluster F12 theory with single and double excitations
- (2008) Jozef Noga et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations
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- Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence
- (2008) Andreas Köhn et al. JOURNAL OF CHEMICAL PHYSICS
- Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory
- (2008) Hans-Joachim Werner JOURNAL OF CHEMICAL PHYSICS
- Optimized auxiliary basis sets for explicitly correlated methods
- (2008) Kazim E. Yousaf et al. JOURNAL OF CHEMICAL PHYSICS
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
- (2008) Edward F. Valeev et al. JOURNAL OF CHEMICAL PHYSICS
- Equations of explicitly-correlated coupled-cluster methods
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- Variational formulation of perturbative explicitly-correlated coupled-cluster methods
- (2008) Martin Torheyden et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
- (2007) Edward F. Valeev PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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