The PNO–MP2 gradient and its application to molecular geometry optimisations

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

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. 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

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation

(2014) Martin Schütz et al.   JOURNAL OF CHEMICAL PHYSICS

A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules

(2014) Benjamin Helmich et al.   Computational and Theoretical Chemistry

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD(T) level of theory

(2013) Evangelos Miliordos 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

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs†

(2013) Gunnar Schmitz et al.   MOLECULAR PHYSICS

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Pair natural orbitals in explicitly correlated second-order møller-plesset theory

(2012) David P. Tew et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The orbital-specific-virtual local coupled cluster singles and doubles method

(2012) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

(2012) Christine Krause et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

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

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

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

(2010) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

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