Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian

(2021) Rulin Feng et al.   Journal of Chemical Theory and Computation

Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method

(2019) Lucas Lang et al.   JOURNAL OF CHEMICAL PHYSICS

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Combining Wave Function Methods with Density Functional Theory for Excited States

(2018) Soumen Ghosh et al.   CHEMICAL REVIEWS

Multireference Approaches for Excited States of Molecules

(2018) Hans Lischka et al.   CHEMICAL REVIEWS

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

(2018) Saurabh Kumar Singh et al.   Journal of Chemical Theory and Computation

HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry C

HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry Letters

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Spin-dependent effects in ethylene polymerization with bis(imino)pyridine iron(II) complexes

(2016) Boris Minaev et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

(2016) Pragya Verma et al.   Journal of Physical Chemistry C

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

(2016) Peter J. Cherry et al.   MOLECULAR PHYSICS

Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

(2015) Kamal Sharkas et al.   Journal of Chemical Theory and Computation

Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations

(2014) Chad E. Hoyer et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)

(2013) Rémi Maurice et al.   INORGANIC CHEMISTRY

Correlated four-component EPR g-tensors for doublet molecules

(2013) Mads S. Vad et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation

(2012) L. F. Chibotaru et al.   JOURNAL OF CHEMICAL PHYSICS

Harvesting Highly Electronically Excited Energy to Triplet Manifolds: State-Dependent Intersystem Crossing Rate in Os(II) and Ag(I) Complexes

(2012) Cheng-Chih Hsu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods

(2011) Dimitrios Maganas et al.   INORGANIC CHEMISTRY

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

Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes

(2010) Rémi Maurice et al.   JOURNAL OF CHEMICAL PHYSICS

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

(2009) Rémi Maurice et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

MulticonfigurationalgTensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes:  [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin

(2008) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure, Magnetism, and Theoretical Study of a Mixed-Valence CoII3CoIII4Heptanuclear Wheel: Lack of SMM Behavior despite Negative Magnetic Anisotropy

(2008) Liviu F. Chibotaru et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unique Definition of the Zeeman-SplittinggTensor of a Kramers Doublet

(2008) L. F. Chibotaru et al.   PHYSICAL REVIEW LETTERS