An efficient local coupled cluster method for accurate thermochemistry of large systems

Intermolecular Interactions in Photodamaged DNA from Density Functional Theory Symmetry-Adapted Perturbation Theory

(2011) Keyarash Sadeghian et al.   CHEMPHYSCHEM

An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

(2011) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Local orbitals by minimizing powers of the orbital variance

(2011) Branislav Jansík et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

(2010) Johannes M. Dieterich et al.   JOURNAL OF CHEMICAL PHYSICS

Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties

(2010) Katrin Freundorfer 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

A multistate local coupled cluster CC2 response method based on the Laplace transform

(2009) Danylo Kats 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

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

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

(2009) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia 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

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Linear scaling multireference singles and doubles configuration interaction

(2008) Tsz S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation regions within a localized molecular orbital approach

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Natural Linear-Scaled Coupled-Cluster Theory with Local Transferable Triple Excitations: Applications to Peptides

(2008) Thomas F. Hughes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals

(2008) Keith V. Lawler et al.   MOLECULAR PHYSICS

Fitting of local densities in periodic systems

(2008) Lorenzo Maschio et al.   PHYSICAL REVIEW B