๐”– Bobbio Scriptorium
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Identification of Common Functional Configurations Among Molecules

โœ Scribed by Barnum, D.; Greene, J.; Smellie, A.; Sprague, P.


Book ID
120832392
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
233 KB
Volume
36
Category
Article
ISSN
0095-2338

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๐Ÿ“œ SIMILAR VOLUMES


Density functional calculations with con
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