Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

A perspective on the CASPT2 method

(2011) Peter Pulay   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A state-specific partially internally contracted multireference coupled cluster approach

(2011) Dipayan Datta et al.   JOURNAL OF CHEMICAL PHYSICS

Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly

(2011) Matthias Hanauer 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

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

(2011) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated multireference configuration interaction: MRCI-F12

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

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

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

A new internally contracted multi-reference configuration interaction method

(2011) K. R. Shamasundar et al.   JOURNAL OF CHEMICAL PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A review of canonical transformation theory

(2010) Eric Neuscamman et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+doubles models

(2010) John A. Parkhill 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

Strongly contracted canonical transformation theory

(2010) Eric Neuscamman et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

(2010) Wataru Mizukami 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

DMRG control using an automated Richardson-type error protocol

(2010) Konrad H. Marti et al.   MOLECULAR PHYSICS

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

(2009) Takeshi Yanai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Erratum: “Quadratic canonical transformation theory and higher order density matrices” [J. Chem. Phys. 130, 124102 (2009)]

(2009) Eric Neuscamman et al.   JOURNAL OF CHEMICAL PHYSICS

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Quadratic canonical transformation theory and higher order density matrices

(2009) Eric Neuscamman et al.   JOURNAL OF CHEMICAL PHYSICS

Universal perturbative explicitly correlated basis set incompleteness correction

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

Ab initio study of the excited singlet states of all-trans α,ω-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck–Condon approximation

(2009) Wataru Mizukami et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic response theory for the density matrix renormalization group

(2009) Jonathan J. Dorando et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited†

(2009) Thomas Müller   JOURNAL OF PHYSICAL CHEMISTRY A

On the spin and symmetry adaptation of the density matrix renormalization group method

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining the two-body density matrix in the density matrix renormalization group method

(2008) Dominika Zgid 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

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Density matrix renormalisation group Lagrangians

(2008) Garnet Kin-Lic Chan   PHYSICAL CHEMISTRY CHEMICAL PHYSICS