Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications

The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes

(2022) Emmanouil Semidalas et al.   Journal of Chemical Theory and Computation

Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation

(2022) Péter R. Nagy et al.   MOLECULAR PHYSICS

Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics

(2022) Anna Ott et al.   INORGANIC CHEMISTRY

Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energies

(2022) Amir Karton et al.   Computational and Theoretical 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

Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n-Alkane Chains

(2022) Golokesh Santra et al.   Journal of Physical Chemistry A

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications

(2021) László Gyevi-Nagy et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12

(2021) Qianli Ma et al.   Journal of Chemical Theory and Computation

Methyl‐induced Polarization Destabilizes Non‐covalent Interactions of N‐methylated Lysines

(2021) Sanim Rahman et al.   CHEMISTRY-A EUROPEAN JOURNAL

Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

(2021) József Csóka et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications

(2021) P. Bernát Szabó et al.   Journal of Chemical Theory and Computation

Size-consistent explicitly correlated triple excitation correction

(2021) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies

(2021) Péter R. Nagy et al.   MOLECULAR PHYSICS

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

(2021) Yasmine S. Al-Hamdani et al.   Nature Communications

Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls

(2021) Irena Efremenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships

(2021) Isolde Sandler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

The MRCC program system: Accurate quantum chemistry from water to proteins

(2020) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins

(2020) Nitai Sylvetsky et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

(2020) Qianli Ma et al.   Journal of Chemical Theory and Computation

Speeding up density fitting Hartree–Fock calculations with multipole approximations

(2020) József Csóka et al.   MOLECULAR 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

Improved description of ligand polarization enhances transferability of ion–ligand interactions

(2020) Vered Wineman-Fisher et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable interactions of Li+ and Mg2+ ions in polarizable models

(2020) Vered Wineman-Fisher et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

(2019) Chong Peng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems

(2019) Tonghao Shen et al.   Journal of Chemical Theory and Computation

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

Fantasy versus reality in fragment-based quantum chemistry

(2019) John M. Herbert   JOURNAL OF CHEMICAL PHYSICS

Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach

(2019) Dávid Mester et al.   Journal of Chemical Theory and Computation

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications

(2019) László Gyevi-Nagy et al.   Journal of Chemical Theory and Computation

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

Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance

(2018) Christian R. Wick et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly correlated local coupled-cluster methods using pair natural orbitals

(2018) Qianli Ma et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

(2018) Eugene Paulechka et al.   Journal of Chemical Theory and Computation

Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes

(2018) Bence Hégely et al.   Journal of Chemical Theory and Computation

Accurate Spin-State Energetics for Aryl Carbenes

(2018) Reza Ghafarian Shirazi et al.   Journal of Chemical Theory and Computation

Efficient evaluation of three-center Coulomb integrals

(2017) Gyula Samu 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

Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals

(2017) Benjamin Fiedler et al.   Journal of Chemical Theory and Computation

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

(2017) Masahiko Nakano et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Stereocontrol in Diphenylprolinol Silyl Ether Catalyzed Michael Additions: Steric Shielding or Curtin–Hammett Scenario?

(2017) Tamás Földes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

(2016) Gunnar Schmitz et al.   JOURNAL OF CHEMICAL PHYSICS

Exact density functional and wave function embedding schemes based on orbital localization

(2016) Bence Hégely 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

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Energy-Based Molecular Fragmentation Methods

(2015) Michael A. Collins et al.   CHEMICAL REVIEWS

Linear-scaling implementation of the direct random-phase approximation

(2015) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Third-Order Incremental Dual-Basis Set Zero-Buffer Approach for Large High-Spin Open-Shell Systems

(2015) Jun Zhang et al.   Journal of Chemical Theory and Computation

First UHF Implementation of the Incremental Scheme for Open-Shell Systems

(2015) Tony Anacker 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

Novel orthogonalization and biorthogonalization algorithms

(2015) Zsuzsanna Tóth et al.   THEORETICAL CHEMISTRY ACCOUNTS

A systematic way for the cost reduction of density fitting methods

(2014) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

A massively parallel tensor contraction framework for coupled-cluster computations

(2014) Edgar Solomonik et al.   JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky 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

Fast and Flexible Coupled Cluster Implementation

(2013) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

(2013) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory

(2012) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Mayer’s orthogonalization: relation to the Gram-Schmidt and Löwdin’s symmetrical scheme

(2012) Péter R. Nagy et al.   THEORETICAL CHEMISTRY ACCOUNTS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Local orbitals by minimizing powers of the orbital variance

(2011) Branislav Jansík 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

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

(2011) Andreas Hansen 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

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

(2009) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li 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

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Electronic structures and reaction dynamics of open-shell species

(2009)   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using symmetry in the framework of the incremental scheme: Molecular applications

(2008) Joachim Friedrich et al.   CHEMICAL PHYSICS

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS