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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Yirong Mo,*a   Peng Baob and   Jiali Gao*b  
*
Corresponding authors
a
Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, USA
E-mail: ymo@wmich.edu
b
Department of Chemistry, Smith Hall, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
E-mail: gao@jialigao.org
Phys. Chem. Chem. Phys., 2011,13, 6760-6775

DOI: 10.1039/C0CP02206C
Received 20 Oct 2010, Accepted 14 Jan 2011
First published online 02 Mar 2011
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