Specific CI calculation of energy differences: Transition energies and bond energies

Josefa Miralles, O. Castell, Rosa Caballol, +1

Chemical Physics

PhysicsNatural SciencesChemical BondSpecific Ci CalculationBond Energies +5

Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

Rosa Caballol, O. Castell, Francesc Illas, +2

The Journal of Physical Chemistry A

Dft MethodsEngineeringSpin SystemsMagnetic ResonanceBroken Symmetry Approach +17

Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

Josefa Miralles, Jean‐Pierre Daudey, Rosa Caballol

Chemical Physics Letters

EngineeringPhysicsVariational CalculationNatural SciencesSmall Energy Differences +9

Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

Carmen J. Calzado, Jesús Cabrero, Jean Paul Malrieu, +1

The Journal of Chemical Physics

Magnetic PropertiesEngineeringMagnetic ResonanceComputational ChemistryChemistry +16

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from <i>ab initio</i> CI and DFT calculations

Carmen J. Calzado, Jesús Cabrero, Jean Paul Malrieu, +1

The Journal of Chemical Physics

EngineeringTheoretical Inorganic ChemistryMagnetic ResonanceComputational ChemistryChemistry +18

An iterative difference-dedicated configuration interaction. Proposal and test studies

Víctor Manuel Pérez García, O. Castell, Rosa Caballol, +1

Chemical Physics Letters

EngineeringElectronic Design AutomationSoftware TestingConfiguration ManagementSystems Engineering +2

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

Carmen J. Calzado, Celestino Angeli, David Taratiel, +2

The Journal of Chemical Physics

Ab Initio Study of the Exchange Coupling in Oxalato-Bridged Cu(II) Dinuclear Complexes

Jesús Cabrero, Nadia Ben Amor, Coen de Graaf, +2

The Journal of Physical Chemistry A

Metal−Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes

Jesús Cabrero, Carmen J. Calzado, Daniel Maynau, +2

The Journal of Physical Chemistry A

Magnetic PropertiesEngineeringTheoretical Inorganic ChemistryMagnetic ResonanceComputational Chemistry +19

On the applicability of multireference second‐order perturbation theory to study weak magnetic coupling in molecular complexes

Núria Queralt, David Taratiel, Coen de Graaf, +3

Journal of Computational Chemistry

Small Magnetic CouplingsTheoretical Inorganic ChemistryMagnetic ResonanceWeak Magnetic CouplingComputational Chemistry +14