Matches in SemOpenAlex for { <https://semopenalex.org/work/W2037696095> ?p ?o ?g. }
- W2037696095 abstract "An automated implementation of the incremental scheme for the computation of MP2-F12 and CCSD(F12) energies is presented. The numerical accuracy of the approach is explored for a set of 15 chemical reactions using the limiting case of single orbital one-site domains as a worst case scenario. The results are analyzed by the maximum absolute deviation, the mean absolute error, and the root mean square error, with respect to the standard MP2-F12 and CCSD(F12) results. It is found that the MP2 reaction energies are within 1 kcal/mol accuracy at third order of the expansion, whereas the F12 corrections are already sufficiently accurate at second order. For the CCSD(F12) method 1 kcal/mol accuracy is obtained at fourth order." @default.
- W2037696095 created "2016-06-24" @default.
- W2037696095 creator A5014674452 @default.
- W2037696095 creator A5014682778 @default.
- W2037696095 creator A5058596787 @default.
- W2037696095 creator A5081788489 @default.
- W2037696095 date "2010-04-28" @default.
- W2037696095 modified "2023-10-17" @default.
- W2037696095 title "Automated incremental scheme for explicitly correlated methods" @default.
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