DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections Academic Article uri icon

abstract

  • Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD- PBEP86 emerged as a very accurate and robust method, approaching the accuracy of composite ab initio methods at a fraction of their computational cost.

publication date

  • January 1, 2011