Excited states of large open-shell molecules: An efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function

Journal of Physical Chemistry A

Volumn 117, Issue 14, 2013, Pages 3069-3083

  Roemelt, Michael ^a   Neese, Frank ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION INTERACTIONS; CONFIGURATION STATE FUNCTIONS; ELECTRONIC SPECTRUM; GROUND STATE WAVEFUNCTIONS; OPEN-SHELL MOLECULES; QUANTITATIVE ACCURACY; SECOND QUANTIZATION; TWO-ELECTRON INTEGRALS;

MATRIX ALGEBRA; METAL COMPLEXES; MOLECULES; TRANSITION METAL COMPOUNDS;

SHELLS (STRUCTURES);

EID: 84876253825     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3126126     Document Type: Article

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