DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 13 45 شماره
صفحات -
تاریخ انتشار 2011