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Takeshi Yoshikawa, Masato Kobayashi and Hiromi Nakai Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection International Journal of Quantum Chemistry 113

Version of Record online: 13 APR 2012 | DOI: 10.1002/qua.24093

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We developed the symmetry adopted cluster (SAC) theory based on the divide-and-conquer (DC) method. While the perturbative configuration selection adopted in the SAC program significantly reduces its computational cost, the reduction of the configurations leads to less inclusion of the total correlation energy. However, the local orbitals constructed in the DC method improve the performance of the configuration selection, as well as that the computational time scales quasi-linearly with respect to the system size.

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