Correlated ab initio spin densities for larger molecules: Orbital-optimized spin-component-scaled MP2 method

Journal of Physical Chemistry A

Volumn 114, Issue 43, 2010, Pages 11768-11781

  Kossmann, Simone ^a   Neese, Frank ^a,b  

^a UNIVERSITY OF BONN   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS FUNCTIONS; CCSD; HYPERFINE COUPLING CONSTANTS; HYPERFINE STRUCTURE; LARGE SYSTEM; RADICAL ANIONS; SCALED VARIANT; SPIN CONTAMINATION; SPIN DENSITIES; UNRESTRICTED HARTREE-FOCK;

OPTIMIZATION; WAVE FUNCTIONS;

QUANTUM CHEMISTRY;

BENZOQUINONE DERIVATIVE; SEMIQUINONE RADICALS;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

BENZOQUINONES; QUANTUM THEORY;

EID: 78049488866     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105647c     Document Type: Article

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