期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4813827
关键词
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资金
- Initiative for Sustainability and Energy at Northwestern (ISEN) Booster Award
- Northwestern University
- Department of Energy (DOE) [DE-FG02-04ER15612]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15612] Funding Source: U.S. Department of Energy (DOE)
We have developed an active-space decomposition strategy for molecular dimers that allows for the efficient computation of the dimer's complete-active-space wavefunction while only constructing the monomers' active-space wavefunctions. Dimer states are formed from linear combinations of direct products of localized orthogonal monomer states and Hamiltonian matrix elements are computed directly without explicitly constructing the product space. This decomposition is potentially exact in the limit where a full set of monomer states is included. The adiabatic states are then found by diagonalizing the dimer Hamiltonian matrix. We demonstrate the convergence of our method to a complete-active-space calculation of the full dimer with two test cases: the benzene and naphthalene dimers. (C) 2013 AIP Publishing LLC.
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