Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.
Janesko, Benjamin G
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals. [electronic resource] - The Journal of chemical physics Jun 2008 - 244112 p. digital
Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
1089-7690
10.1063/1.2940738 doi
Models, Chemical
Models, Molecular
Quantum Theory
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals. [electronic resource] - The Journal of chemical physics Jun 2008 - 244112 p. digital
Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
1089-7690
10.1063/1.2940738 doi
Models, Chemical
Models, Molecular
Quantum Theory