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Properties of some weakly bound complexes obtained with various density functionals

✍ Scribed by América García; Elso M. Cruz; Cecilia Sarasola; Jesus M. Ugalde


Book ID
114142211
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
531 KB
Volume
397
Category
Article
ISSN
0166-1280

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Kohn-Sham equations with constrained ele
✍ Tomasz Adam Wesolowski; Jacques Weber 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 218 KB 👁 2 views

We analyze differences between ground-state electron densities of a model molecular complex obtained by solving the Kohn᎐Sham equations with constrained electron density Ž .w Ž .x KSCED Wesolowski and Warshel, J. Phys. Chem. 97, 8050 1993 and as a solution of the standard Kohn᎐Sham equations applied