Range-separated local hybrids.
We present two range-separated (screened and long-range-corrected) extensions to our recent work on local hybrids of generalized gradient approximation exchange. Our screened local hybrid improves over HSE06 for thermochemistry and barrier heights. The long-range-corrected (LC) local hybrid improves over LC-omegaPBE for heats of formation and nonhydrogen transfer reaction barriers but does not reach the accuracy of LC-omegaPBE for hydrogen transfer barrier heights.
Haunschild
Robin
R
Department of Chemistry, Rice University, Houston, Texas 77005, USA. rh8@rice.edu
Scuseria
Gustavo E
GE