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Type: 
Journal
Description: 
We have assessed the reliability of the localized Hartree–Fock (LHF) Kohn–Sham exchange potential for the description of the torsional potential of π-conjugated molecules. The LHF method is compared with other exchange-only energy functionals, as well as experiments and ab initio reference calculations for butadiene, biphenyl and bithiophene. Results indicate that the LHF method provides a good and system-independent description of the torsional potential of π-conjugated molecules and it is the only functional that can be improved by the addition of a correlation term. Using the Lee–Yang–Parr correlation functional very good agreement with reference data is found.
Publisher: 
North-Holland
Publication date: 
6 Feb 2006
Authors: 

E Fabiano, F Della Sala

Biblio References: 
Volume: 418 Issue: 4-6 Pages: 496-501
Origin: 
Chemical physics letters