Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

(2014) Sebastian Wouters et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

(2014) Travis V. Harris et al.   JOURNAL OF CHEMICAL PHYSICS

Radical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory

(2014) Yuki Kurashige et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mn-salen@MIL101(Al): a heterogeneous, enantioselective catalyst synthesized using a ‘bottle around the ship’ approach

(2013) Thomas Bogaerts et al.   CHEMICAL COMMUNICATIONS

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

(2013) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

(2013) Yuki Kurashige et al.   Nature Chemistry

Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations

(2012) Sebastian Wouters et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

(2012) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab Initio Spin Densities

(2012) Katharina Boguslawski et al.   Journal of Chemical Theory and Computation

Entanglement Measures for Single- and Multireference Correlation Effects

(2012) Katharina Boguslawski et al.   Journal of Physical Chemistry Letters

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

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

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

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

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

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The M06 Suite of Functionals and the d4-Metals

(2010) Tait Takatani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

(2010) H.-G. Luo et al.   PHYSICAL REVIEW B

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

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

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

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

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens:  The 3d0-Metals

(2008) John S. Sears et al.   JOURNAL OF PHYSICAL CHEMISTRY A