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

Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections

(2011) Toru Shiozaki 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

Explicitly correlated multireference configuration interaction: MRCI-F12

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

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

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

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12

(2010) Toru Shiozaki 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

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

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

Universal perturbative explicitly correlated basis set incompleteness correction

(2009) Martin Torheyden et al.   JOURNAL OF CHEMICAL PHYSICS

Higher-order explicitly correlated coupled-cluster methods

(2009) Toru Shiozaki 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

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

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

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

(2008) David P. Tew et al.   CHEMICAL PHYSICS LETTERS

Implementation of the CCSD(T)(F12) method using numerical quadratures

(2008) Denis Bokhan et al.   CHEMICAL PHYSICS LETTERS

Explicitly correlated coupled cluster F12 theory with single and double excitations

(2008) Jozef Noga et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

(2008) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence

(2008) Andreas Köhn 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

Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory

(2008) Hans-Joachim Werner   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

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

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

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model

(2008) Edward F. Valeev et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation regions within a localized molecular orbital approach

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

High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

(2008) Michael E. Harding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Equations of explicitly-correlated coupled-cluster methods

(2008) Toru Shiozaki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

(2008) Oliver Marchetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

(2008) Martin Torheyden et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Implementation of the CCSD(T)-F12 method using cusp conditions

(2008) Denis Bokhan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

(2007) Edward F. Valeev   PHYSICAL CHEMISTRY CHEMICAL PHYSICS