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)]

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

(2019) Milica Feldt 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

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

(2018) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

(2018) Jiri Brabec et al.   Journal of Chemical Theory and Computation

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

Accuracy of Explicitly Correlated Local PNO-CCSD(T)

(2017) Gunnar Schmitz et al.   Journal of Chemical Theory and Computation

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. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals

(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

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

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

(2016) Janus J. Eriksen et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions

(2016) Janus J. Eriksen 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

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

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

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

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

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

(2015) Tony Anacker et al.   Journal of Chemical Theory and Computation

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

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

Metal oxidation states in biological water splitting

(2015) Vera Krewald et al.   Chemical Science

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

Correlated wavefunction methods in bioinorganic chemistry

(2011) Frank Neese et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals

(2011) David P. Tew et al.   JOURNAL OF CHEMICAL PHYSICS

Local pair natural orbitals for excited states

(2011) Benjamin Helmich 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

An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: Formal development and pilot applications

(2009) Dipayan Datta 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

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