Energy derivatives for configuration interaction wave functions
نویسندگان
چکیده
منابع مشابه
Configuration interaction wave functions: a seniority number approach.
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions ...
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We present new developments on a density-based embedding strategy for the electronic structure of localized feature in periodic, metallic systems [see T. Kluner et al., J. Chem. Phys. 116, 42 (2002), and references therein]. The total system is decomposed into an embedded cluster and a background, where the background density is regarded as fixed. Its effect on the embedded cluster is modeled a...
متن کاملSeniority number in spin-adapted spaces and compactness of configuration interaction wave functions.
This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of ...
متن کاملMethod of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions
A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC), is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when added to the energies obtained in the standard coupled-cluster calculations, recover the exact (full configuration interaction) energy. The MMCC appr...
متن کاملPolynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.
A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low en...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1981
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.440941