Related references
Note: Only part of the references are listed.Direct selected multireference configuration interaction calculations for large systems using localized orbitals
Nadia Ben Amor et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Heisenberg Behavior of Some Carbon-Beryllium Compounds: How Well Truncated-CI Approaches Work
Carmen J. Calzado et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interaction in a Metal-Verdazyl Complex
Olivier Oms et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2010)
Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems
A. Monari et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
Jean-Baptiste Rota et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Software News and Update MOLCAS 7: The Next Generation
Francesco Aquilante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Origin of the Paramagnetic Properties of the Mixed-Valence Polyoxometalate [GeV14O40]8- Reduced by Two Electrons: Wave Function Theory and Model Hamiltonian Calculations
N. Suaud et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2009)
Acetone-water complexes at MRCI level using localized orbitals:: n→π* and π→π* electronic transitions
S. Hoyau et al.
CHEMICAL PHYSICS LETTERS (2008)
On the Heisenberg behaviour of magnetic coupling in the manganese dimer
I. Negodaev et al.
CHEMICAL PHYSICS LETTERS (2008)
Chiral tetranuclear μ3-alkoxo-bridged Copper(II) complex with 2+4 cubane-like Cu4O4 core framework and ferromagnetic ground state
Anja Burkhardt et al.
INORGANIC CHEMISTRY (2008)
Some considerations on the proper use of computational tools in transition metal chemistry
Alessandro Bencini
INORGANICA CHIMICA ACTA (2008)
Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states
Nadia Ben Amor 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)
Selected excitation for CAS-SDCI calculations
Benoit Bories et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
Frank Neese et al.
COORDINATION CHEMISTRY REVIEWS (2007)
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
Jakub Chalupsky et al.
INORGANIC CHEMISTRY (2006)
Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4 core
Javier Tercero et al.
JOURNAL OF MATERIALS CHEMISTRY (2006)
Magnetically ordered molecule-based assemblies
Joel S. Miller
DALTON TRANSACTIONS (2006)
Magnetostructural studies on ferromagnetically coupled copper(II) cubanes of Schiff-base ligands
A Mukherjee et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
A tetranuclear hydroxo-bridged copper(II) complex with primary N-acylamidines as ligands:: Preparation, structural, and magnetic characterisation
JK Eberhardt et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2005)
Origin and evaluation of the four-spin operators in magnetic lattices
CJ Calzado et al.
PHYSICAL REVIEW B (2004)
Local orbitals for the truncation of inactive space: Application to magnetic systems
CJ Calzado et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
Four-spin cyclic exchange in spin ladder cuprates
CJ Calzado et al.
PHYSICAL REVIEW B (2003)
Quantum tunneling of magnetization and related phenomena in molecular materials
D Gatteschi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (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)
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.: II.: Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations
CJ Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Efficiency of a controlled use of Davidson's correction for the calculation of excitation energies: vertical spectrum of trans-butadiene
J Cabrero et al.
MOLECULAR PHYSICS (2002)
Crystal structure and magnetic properties of a Cu4O4 cubane complex with N-(2-hydroxybenzyl)-propanolamine
YS Xie et al.
INORGANIC CHEMISTRY COMMUNICATIONS (2001)
Spin waves and electronic interactions in La2CuO4
R Coldea et al.
PHYSICAL REVIEW LETTERS (2001)
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
CJ Calzado et al.
EUROPEAN PHYSICAL JOURNAL B (2001)
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)
Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4 core
E Ruiz et al.
POLYHEDRON (2001)
Rational synthesis of molecular magnetic materials: a tribute to Olivier Kahn
M Verdaguer
POLYHEDRON (2001)
Magnetic excitations and exchange interactions in the spin-1/2 two-leg ladder compound La6Ca8Cu24O41
M Matsuda et al.
PHYSICAL REVIEW B (2000)
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
CJ Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2000)