Related references
Note: Only part of the references are listed.An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets
Vincenzo Barone et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Electronic Structure and Relative Stability of 1:1 Cu-O2 Adducts from Difference-Dedicated Configuration Interaction Calculations
Jhon Zapata-Rivera et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
Vincenzo Barone et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Analysis of the magnetic coupling in nitroxide organic biradicals
Carmen J. Calzado et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Software News and Update MOLCAS 7: The Next Generation
Francesco Aquilante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Experimental and Theoretical EPR Study of Jahn-Teller-Active [HIPTN3N]MoL Complexes (L = N2, CO, NH3)
Rebecca L. McNaughton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule
Jean-Paul Malrieu et al.
JOURNAL OF CHEMICAL EDUCATION (2009)
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
Carmen J. Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
On the Nature of the π → π* Ionic Excited States: The V State of Ethene as a Prototype
Celestino Angeli
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals
Vincenzo Barone et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes
Nuria Queralt et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Inspection of the duality of a verdazyl-based radical in transition metal complexes:: A π* donor ligand and a magnetic partner
Jean-Baptiste Rota et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Role of charge transfer configurations in LaMnO3, CaMnO3, and CaFeO3
Aymeric Sadoc et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Bond electron pair:: Its relevance and analysis from the quantum chemistry point of view
Jean-Paul Malrieu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: Influence of length and aromaticity of couplers
ME Ali et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Main group atoms and dimers studied with a new relativistic ANO basis set
BO Roos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Magnetic interactions in calcium and sodium ladder vanadates
C de Graaf et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
MOLCAS:: a program package for computational chemistry
G Karlström et al.
COMPUTATIONAL MATERIALS SCIENCE (2003)
Local orbitals for the truncation of inactive space: Application to magnetic systems
CJ Calzado et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes:: Correlated ab initio and density functional investigation of [Ni(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))
D Herebian et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Multiple complete active space self-consistent field solutions
C Angeli et al.
MOLECULAR PHYSICS (2003)
Role of the coordination of the azido bridge in the magnetic coupling of copper(II) binuclear complexes
J Cabrero et al.
CHEMISTRY-A EUROPEAN JOURNAL (2003)
The use of local orbitals in multireference calculations
C Angeli et al.
MOLECULAR PHYSICS (2003)
Geometry optimization within a localized CAS-SCF approach
T Leininger et al.
CHEMICAL PHYSICS LETTERS (2003)
Electron delocalization in mixed-valence Keggin polyoxometalates.: Ab initio calculation of the local effective transfer integrals and its consequences on the spin coupling
N Suaud et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
A novel perturbation-based complete active space-self-consistent-field algorithm: Application to the direct calculation of localized orbitals
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
D Maynau et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
CJ Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Ab initio evaluation of the charge ordering in α′NaV2O5 -: art. no. 056405
N Suaud et al.
PHYSICAL REVIEW LETTERS (2002)
Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters -: art. no. 214520
CJ Calzado et al.
PHYSICAL REVIEW B (2001)