Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2085171
Keywords
-
Funding
- ICREA Funding Source: Custom
Ask authors/readers for more resources
The effect of the correction of the self-interaction error on the calculation of exchange coupling constants with methods based on density-functional theory has been tested in simple model systems. The inclusion of the self-interaction correction cancels the nondynamical correlation energy contributions simulated by the commonly used functionals. Hence, such correction should be important in the accurate determination of exchange coupling constants. We have also tested several recent functionals to calculate exchange coupling constants in transition-metal complexes, such as meta-GGA functionals or new formulations of hybrid functionals. The influence of the basis set and of the use of pseudopotentials on the calculated J values has also been evaluated for a Fe(III) dinuclear complex in which the paramagnetic centers bear several unpaired electrons. (c) 2005 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available