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

2011; Royal Society of Chemistry; Volume: 13; Issue: 45 Linguagem: Inglês

10.1039/c1cp22592h

1463-9084

Sebastian Kozuch, Jan M. L. Martin,

Magnetic properties of thin films

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.