A new internally contracted multi-reference configuration interaction method

A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem

(2011) Anna Engels-Putzka et al.   JOURNAL OF CHEMICAL PHYSICS

An orbital-invariant internally contracted multireference coupled cluster approach

(2011) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Explicitly correlated multireference configuration interaction: MRCI-F12

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

An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster

(2010) Michael Hanrath et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

(2010) Takeshi Yanai et al.   JOURNAL OF CHEMICAL PHYSICS

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

An Anionic, Tetragonal Copper(II) Superoxide Complex

(2010) Patrick J. Donoghue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Explicitly correlated coupled cluster methods with pair-specific geminals

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

Explicitly correlated combined coupled-cluster and perturbation methods

(2009) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine

(2009) Tomasz Kuś et al.   JOURNAL OF CHEMICAL PHYSICS

Universal perturbative explicitly correlated basis set incompleteness correction

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

A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Higher-order explicitly correlated coupled-cluster methods

(2009) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated connected triple excitations in coupled-cluster theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Parallel implementation of electronic structure energy, gradient, and Hessian calculations

(2008) V. Lotrich 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

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

(2008) Christopher J. Cramer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum chemical studies of molecules incorporating a Cu2O22+ core

(2007) Benjamin F. Gherman et al.   COORDINATION CHEMISTRY REVIEWS