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On quality tests for Hartree-Fock-Roothaan SCF wavefunctions

✍ Scribed by L.G. Vanquickenborne; B. Coussens; K. Ooms

Book ID
113257482
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
460 KB
Volume
228
Category
Article
ISSN
0166-1280

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On the behaviour of exchange in restrict
On the behaviour of exchange in restricted hartree-fock-roothaan calculations for periodic polymers
✍ Lucjan Piela; Jean-Marie AndrΓ©; Joseph G. Fripiat; Joseph Delhalle πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 806 KB

Analysis of the restrIcted Hartree-Fock (RHF) ewhange potentml IS presented. In po1ymer.c chams, a reIatmn between the short-rangeness of the exchange and the ener\_w gap IS observed. In metalhc systems, the exchange IS of long-range and correlation corrections are expected to be unportant The vahdl