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

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

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

A general-order local coupled-cluster method based on the cluster-in-molecule approach

(2011) Zoltán Rolik 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

A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations

(2011) Kasper Kristensen et al.   Journal of Chemical Theory and Computation

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

(2011) Kirk A. Peterson et al.   MOLECULAR PHYSICS

Molpro: a general-purpose quantum chemistry program package

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

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

(2010) Arie Landau et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly correlated coupled cluster methods with pair-specific geminals

(2010) Hans-Joachim Werner et al.   MOLECULAR PHYSICS

Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)

(2010) Hans-Joachim Werner et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & 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 explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors

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

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill 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

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut 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

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

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

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer

(2008) Joachim Friedrich et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

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