Maximum locality in occupied and virtual orbital spaces using a least-change strategy

A new strategy is introduced for obtaining localized orthonormal Hartree-Fock (HF) orbitals where the underlying principle is to minimize the size of the transformation matrix from the atomic orbital basis to the HF optimized orbital basis. The new strategy gives both localized occupied and localize...

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Veröffentlicht in:	The Journal of chemical physics 2009-09, Vol.131 (12), p.124112-124112
Hauptverfasser:	Ziółkowski, Marcin, Jansík, Branislav, Jørgensen, Poul, Olsen, Jeppe
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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