A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications

The IPEA dilemma in CASPT2

(2017) J. Patrick Zobel et al.   Chemical Science

Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory

(2016) Daniel Aravena et al.   INORGANIC CHEMISTRY

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

(2016) Michael Roemelt et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-degenerate perturbation theory using matrix product states

(2016) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

(2016) Yang Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of fully internally and strongly contracted multireference configuration interaction procedures

(2016) Kantharuban Sivalingam et al.   JOURNAL OF CHEMICAL PHYSICS

N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)

(2016) Sheng Guo et al.   Journal of Chemical Theory and Computation

Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases

(2016) Lorenzo Tenti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

(2015) Mihail Atanasov et al.   COORDINATION CHEMISTRY REVIEWS

Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2– Single Molecule Magnets: An ab Initio Ligand Field Study

(2015) Elizaveta A. Suturina et al.   INORGANIC CHEMISTRY

The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)–Azido Complex

(2015) David Schweinfurth et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states

(2014) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

All-electron basis sets for heavy elements

(2014) Dimitrios A. Pantazis et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

(2013) Jean Paul Malrieu et al.   CHEMICAL REVIEWS

A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

(2013) Dmitry Ganyushin et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

(2013) Igor Schapiro et al.   Journal of Chemical Theory and Computation

The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

(2012) Celestino Angeli 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

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

(2009) Carmen J. Calzado et al.   JOURNAL OF CHEMICAL PHYSICS

Configuration-Driven Unitary Group Approach for Generalized Van Vleck Variant Multireference Perturbation Theory†

(2009) Wanyi Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

(2009) Carmen J. Calzado et al.   THEORETICAL CHEMISTRY ACCOUNTS

Exploiting the flexibility of intermediate effective Hamiltonians

(2008) Jean-Louis Heully et al.   CHEMICAL PHYSICS

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

(2008) Luca De Vico et al.   CHEMICAL PHYSICS LETTERS

Intruder states in multireference perturbation theory: The ground state of manganese dimer

(2008) Cristopher Camacho et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY