Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 5, Pages 2985-2994Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b01294
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Funding
- Deutsche Forschungsgemeinschaft (DFG) within the cluster of excellence Munich Center for Quantum Science and Technology, MCQST [EXC2111]
- MPI-FKF Stuttgart
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A formulation of range-separated random phase approximation (RPA) based on our efficient omega-CDGD-RI-RPA [J. Chem. Theory Comput. 2018, 14, 2505] method and a large scale benchmark study are presented. By application to the GMTKN55 data set, we obtain a comprehensive picture of the performance of range-separated RPA in general main group thermochemistry, kinetics, and noncovalent interactions. The results show that range-separated RPA performs stably over the broad range of molecular chemistry included in the GMTKN55 set. It improves significantly over semilocal DFT but it is still less accurate than modern dispersion corrected double-hybrid functionals. Furthermore, range-separated RPA shows a faster basis set convergence compared to standard full-range RPA making it a promising applicable approach with only one empirical parameter.
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