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Density of states for complex molecules

โœ Scribed by Kusnezov, Dimitri


Book ID
121316286
Publisher
The American Physical Society
Year
1994
Tongue
English
Weight
177 KB
Volume
50
Category
Article
ISSN
1050-2947

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โœ Stefan Grimme ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 710 KB

Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used

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Crude estimations of the densities of states of different symmetry types are made on the basis of the ratio of fundamental frequencies. The theoretical calculation is based on the generating function approach developed recently for this kind of problem. The behavior of the regular and oscillatory pa