A comparison of three variants of the generalized Davidson algorithm for the partial diagonalization of large non-Hermitian Matrices

Journal of Chemical Theory and Computation

Volumn 6, Issue 7, 2010, Pages 1966-1970

  Caricato, Marco ^a   Trucks, Gary W ^a   Frisch, Michael J ^a  

^a GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79251634491     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100111w     Document Type: Article

References (12)

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6. Some elements of the A matrix are never explicitly calculated because the terms in the matrix-vector contractions can be properly organized in order to maintain O (N6) scaling, where N is the number of basis functions, and storage of at most four indexes quantities.1.
7. Here we assume that the target roots of the similarity transformed Hamiltonian are real. Although a generic non- Hermitian matrix may have complex eigenvalues, the above assumption is justified in the context of the EOM-CCSD method because the eigenvalues are excitation energies, which are real quantities. If complex excitation energies are found among the target roots, this is an indication that there is a problem with the description of the wave function (for example the reference function may not be stable), and the rate of convergence of the diagonalization algorithm is, therefore, not relevant.
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