DOI: 10.1063/1.2834918 ISSN:
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai, Martin Head-Gordon- Physical and Theoretical Chemistry
- General Physics and Astronomy
A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualitative failures of the commonly used hybrid density functionals in some “difficult problems,” such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybrid density functionals.