Restrained optimization of broken- symmetry determinants

International Journal of Quantum Chemistry

Volumn 109, Issue 11, 2009, Pages 2430-2446

  Herrmann, Carmen ^a,b   Podewitz, Maren ^a   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

Broken spin symmetry; Constrained orbital optimization; Local spins

Indexed keywords

ANTIFERRO-MAGNETICALLY COUPLED; AUTOMATIC CONTROL; BROKEN SPIN SYMMETRY; CONSTRAINED ORBITAL OPTIMIZATION; COPPER COMPLEXES; DENSITY-FUNCTIONAL CALCULATIONS; ENERGY MINIMA; EXPECTATION VALUES; INITIAL GUESS; LOCAL SPINS; MODIFIED SCHEME; MOLECULAR PROPERTIES; OPTIMIZATION SCHEME; PARAMETER STUDIES; PREDEFINED RANGE; SELF-CONSISTENT FIELD; SLATER DETERMINANTS; TEST SYSTEMS;

AUTOMATION; CHEMICAL BONDS; CONTROL; CONVERGENCE OF NUMERICAL METHODS; COPPER COMPOUNDS; LAGRANGE MULTIPLIERS; MOLECULAR ORBITALS; SET THEORY; SPIN DYNAMICS;

CONSTRAINED OPTIMIZATION;

EID: 67649786799     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21997     Document Type: Article

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