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

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Unfolding a Photoswitchable Azo-Foldamer Reveals a Non-Covalent Reaction Mechanism

(2012) Sebastian Braun et al.   CHEMPHYSCHEM

Advanced buckyball joints: synthesis, complex formation and computational simulations of centrohexaindane-extended tribenzotriquinacene receptors for C60 fullerene

(2012) Stefan Henne et al.   DALTON TRANSACTIONS

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

Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements

(2012) Christof Hättig et al.   PHYSICAL CHEMISTRY 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

Double-hybrid density-functional theory made rigorous

(2011) Kamal Sharkas et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Local pair natural orbitals for excited states

(2011) Benjamin Helmich et al.   JOURNAL OF CHEMICAL PHYSICS

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory

(2008) Bernd Doser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS