Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2761878
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A new scheme for obtaining the approximate correlation energy in the divide-and-conquer (DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the correlation energy of the total system is evaluated by summing up subsystem contributions, which are calculated from subsystem orbitals based on a scheme for partitioning the correlation energy. We applied this method to the second-order Moller-Plesset perturbation theory (MP2), which we call DC-MP2. Numerical assessment revealed that this scheme provides a reliable correlation energy with significantly less computational cost than the conventional MP2 calculation. (c) 2007 American Institute of Physics.
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