Fast orbital localization scheme in molecular fragments resolution.
Phys Chem Chem Phys
; 14(2): 546-52, 2012 Jan 14.
Article
em En
| MEDLINE
| ID: mdl-22121505
ABSTRACT
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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MEDLINE
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En
Ano de publicação:
2012
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Article