Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 23, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3152221
Keywords
ab initio calculations; coupled cluster calculations; density functional theory; electron affinity; electron correlations; ionisation potential; organic compounds
Funding
- Deutsche Forschungsgemeinschaft in Germany [SPP1145]
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Short-range DFT/long-range ab initio methods allow for a combination of the weak basis-set dependency of DFT with an accurate ab initio treatment of long-range effects like van der Waals interaction. In order to improve existing short-range LDA and GGA density functionals, we developed a TPSS-like short-range meta-GGA exchange-correlation functional and checked its performance in long-range CCSD(T) calculations for thermodynamical properties of the G2 set of molecules.
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