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Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants
Author(s) -
PérezJiménez Ángel J.,
PérezJordá José M.,
Moreira Ibério de P. R.,
Illas Francesc
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20757
Subject(s) - wave function , atomic orbital , coupling constant , antiferromagnetism , chemistry , electronic correlation , spin (aerodynamics) , computational chemistry , coupling (piping) , physics , quantum mechanics , molecule , atomic physics , materials science , thermodynamics , electron , metallurgy
We study the performance of different approaches that combine multiconfigurational wavefunctions with correlation functionals for the calculation of magnetic coupling constants of several materials and molecules. The systems under study include four antiferromagnetic materials: NiO, KNiF 3 , K 2 NiF 4 and La 2 CuO 4 ; two biradicals: α‐4‐Dehydrotoluene and 1,1′,5,5′‐Tetramethyl‐6,6′‐dioxo‐3,3′‐biverdazyl; two molecular complexes: [Cu 2 Cl 6 ] −2 and Copper(II) acetate monohidrate; and the prototypical H‐He‐H system. On average, the best results are obtained with a recently proposed method [ Phys. Rev. A 75 , 012503 (2007)] that estimates the correlation energy of density functionals from a pair of alternative spin densities built from the natural orbitals and occupation numbers of the multiconfigurational wavefunction. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007