期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 2, 页码 546-552出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21530b
关键词
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资金
- Faculty of Chemistry, Jagiellonian University within the Foundation for Polish Science
- EU
The method for localizing orbitals on a set of predefined molecular fragments is introduced. Regional localized molecular orbitals (RLMO) are obtained through block diagonalization of the one-electron density matrix and further refinement of the resulting eigenvectors. The algorithm is fast and reliable, as is illustrated by a few examples. Potential applications range from conceptual insight into a chemical bonding to reduced scaling computational techniques. RLMOs are particularly well suited for fragmentation computational methods and for exploiting the locality of electronic correlation in post-HF methods.
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