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Coupled cluster response theory in parameter subspaces
Author(s) -
Boman Linus,
Koch Henrik
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21898
Subject(s) - coupled cluster , formalism (music) , linear subspace , scaling , cholesky decomposition , linear scale , statistical physics , cluster (spacecraft) , computer science , mathematics , quantum mechanics , physics , pure mathematics , molecule , geometry , art , musical , eigenvalues and eigenvectors , geodesy , visual arts , programming language , geography
We introduce a response function formalism that enables smaller number of parameters than that defined in standard coupled cluster response theory. This is essential in the development of reduced scaling methods. The formalism is general and it applies to all parameterizations at all levels of the coupled cluster hierarchy. We show that to achieve physically reasonable results the parameterization must fulfill certain criteria. The linear response functions are derived and discussed in the context of optimized virtual orbitals and Cholesky decomposition of the cluster amplitudes. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009