title: Automated incremental scheme for explicitly correlated methods.
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.
authors.affiliation: Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. joachim_friedrich@gmx.de
authors.forename: Joachim
authors.initials: J
authors.lastname: Friedrich
authors.forename: David P
authors.initials: DP
authors.lastname: Tew
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper
authors.forename: Michael
authors.initials: M
authors.lastname: Dolg