Analysis of the quality of Kohn-Sham orbitals for subsequent MRSD-CI calculations of excitation energies

Zeitschrift fur Physikalische Chemie

Volumn 217, Issue 2, 2003, Pages 133-159

  Hupp, Thomas ^a   Engels, Bernd ^a   Della Sala, Fabio ^b   Görling, Andreas ^c  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b INFM   (Italy)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Exact Exchange; Excited State; MR CI

Indexed keywords

CORRELATION DETECTORS; ETHYLENE; EXCITATION ENERGY; MOLECULAR PHYSICS;

CORRELATION EFFECT; DYNAMICAL CORRELATIONS; ELECTRONIC EXCITATION ENERGY; ERROR CANCELLATION; EXACT EXCHANGE; EXCITATION SPECTRUM; KOHN-SHAM ORBITALS; MR-CI;

EXCITED STATES;

ETHYLENE; WATER;

ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CALCULATION; CORRELATION ANALYSIS; ENERGY; MOLECULE; QUALITY CONTROL;

EID: 0037283150     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.217.2.133.22617     Document Type: Article

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