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The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for
Sebastian Höfener1, Nils Schieschke1, Wim Klopper1
1Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, D-76049 Karlsruhe, Germany.
Abstract:
We report the extended explicitly correlated approximate coupled-cluster singles and doubles CC2(F12*)-XSP method suitable for response properties. Equations are derived using an automated approach and have subsequently been hand-coded into the computer program KOALA, in which for all two-electron integrals, density fitting is employed. Numerical results are presented for the lowest two vertical singlet excitation energies of a set of selected molecules. The results show that the CC2(F12*)-XSP method provides the correct basis-set limit with no bias to the ground state, and an excellent agreement with reference CC2 values using large basis sets is found. Using Dunning's aug-cc-pVTZ basis, the CC2(F12*)-XSP method yields excitation energies which are converged within 1 mEh to the basis-set limit for valence excitations.
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