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

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

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

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

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

(2014) Gunnar Schmitz et al.   PHYSICAL CHEMISTRY 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

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

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

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein 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

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse 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

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

Quartic scaling analytical gradients of scaled opposite-spin CC2

(2011) Nina O.C. Winter et al.   CHEMICAL PHYSICS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs

(2011) Nina O. C. Winter 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

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

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

Structure of the Calix[4]arene−(H2O) Cluster: The World’s Smallest Cup of Water†

(2009) Naoya Hontama et al.   JOURNAL OF PHYSICAL CHEMISTRY A