DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion correctionsf

摘要

Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functional*. 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.