Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Goodpaster, Jason D ^a   Barnes, Taylor A ^a   Manby, Frederick R ^b   Miller III, Thomas F ^a  

^a California Institute of Technology   (United States)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CCSD; DENSITY FUNCTIONAL THEORIES (DFT); DISPERSION INTERACTION; DISSOCIATION CURVES; EXCHANGE-CORRELATIONS; FUNCTIONALS; OPEN-SHELL; OPEN-SHELL SYSTEMS; OPTIMIZED EFFECTIVE POTENTIAL; SPIN CONTAMINATION; SPLITTING ENERGY; TRANSITION METAL ATOMS;

ELECTRONIC STRUCTURE; ERRORS; ETHYLENE; METAL COMPLEXES; POSITIVE IONS; PROPYLENE; SHELLS (STRUCTURES); TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 84871213366     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4770226     Document Type: Article

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