Direct INDO/SCI Method for Excited State Calculations

Journal of Computational Chemistry

Volumn 24, Issue 14, 2003, Pages 1782-1788

  Tomlinson, Aimée ^a   Yaron, David ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Direct CI; Excited states; INDO; PPV; SCI

Indexed keywords

APPROXIMATION THEORY; DYES; HAMILTONIANS; MATHEMATICAL MODELS;

EXCITED STATES;

SEMICONDUCTING ORGANIC COMPOUNDS;

EID: 0141887120     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10336     Document Type: Article

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27. Direct determination of the prefactor for the Arnoldi algorithm is not done here, Such predictions would not be reliable due to the observed strong dependence of the efficiency of matrix manipulations on matrix size, and the substantial difference between the size of the matrices involved in the direct application of the Hamiltonian versus updating the Arnoldi vectors.