Fully automated implementation of the incremental scheme: application to CCSD energies for hydrocarbons and transition metal compounds.
A general fully automated implementation of the incremental scheme for molecules and embedded clusters in the framework of the coupled cluster singles and doubles theory is presented. The code can be applied to arbitrary order of the incremental expansion and is parallelized in a master/slave structure. The authors found that the error in the total correlation energy is lower than 1 kcal/mol with respect to the canonical CCSD calculation if the incremental series is truncated in a proper way.
Friedrich
Joachim
J
Institute for Theoretical Chemistry, University of Cologne, Greinstrasse 4, 50939 Cologne, Germany.
Hanrath
Michael
M
Dolg
Michael
M