A new class of non-iterative coupled-cluster (CC) methods, which improve the results of standard CC and equation-of-motion (EOM) CC calculations for ground and excited-state potential energy surfaces along bond breaking coordinates and for excited states dominated by two-electron transitions, is explored. The proposed approaches combine the method of moments of coupled-cluster equations (MMCC), in which the a posteriori corrections due to higher-order correlations are added to standard CC/EOMCC energies, with the multi-reference many-body perturbation theory (MRMBPT), which provides information about the most essential non-dynamic and dynamic correlation effects that are relevant to electronic quasi-degeneracies. The performance of the basic MRMBPT-corrected MMCC approximation, in which inexpensive non-iterative corrections due to triple excitations are added to ground- and excited-state energies obtained with the CC/EOMCC singles and doubles approach, is illustrated by the results of a few test calculations, including bond breaking in HF and H2O, and excited states of CH+.

VL - 771 IS - 1-3 ER - TY - CHAP T1 - Non-iterative Coupled-Cluster Methods for Excited Electronic States T2 - Progress in Theoretical Chemistry and Physics Y1 - 2006 A1 - Piotr Piecuch A1 - M. Wloch A1 - M. Lodriguito A1 - J. R Gour JF - Progress in Theoretical Chemistry and Physics VL - 15 ER - TY - JOUR T1 - Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry JF - Nuclear Physics A Y1 - 2005 A1 - Piotr Piecuch A1 - D. J. Dean A1 - J. R Gour A1 - G. Hagen A1 - M. {Hjorth-Jensen} A1 - K. Kowalski A1 - T. Papenbrock A1 - M. Wloch AB -We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model space and other truncated shell-model calculations shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei, with much less computational effort than traditional large-scale shell-model approaches. Unless truncations are made, for nuclei like 16O, full-fledged shell-model calculations with four or more major shells are not possible. However, these and even larger systems can be studied with the coupled cluster methods due to the polynomial rather than factorial scaling inherent in standard shell-model studies. This makes the coupled cluster approaches, developed in quantum chemistry, viable methods for describing weakly bound systems of interest for future nuclear facilities.

VL - 752 ER -