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Insight into organic reactions from the direct random phase approximation and its corrections
2015
Journal of Chemical Physics
The performance of the random phase approximation (RPA) and beyond-RPA approximations for the treatment of electron correlation is benchmarked on three different molecular test sets. The test sets are chosen to represent three typical sources of error which can contribute to the failure of most density functional approximations in chemical reactions. The first test set (atomization and n-homodesmotic reactions) offers a gradually increasing balance of error from the chemical environment. The
doi:10.1063/1.4932306
pmid:26472371
fatcat:eb6u24hudfcwpnqkl4yrq4wrcu