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On the importance of scale and polarization of the atomic orbital basis for LCAO calculations of electronic intensities

✍ Scribed by Aa. E. Hansen; E. Nørby Svendsen

Publisher
Springer
Year
1971
Tongue
English
Weight
731 KB
Volume
20
Category
Article
ISSN
1432-2234

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On the importance of orbital localizatio
On the importance of orbital localization in QC-DMRG calculations
✍ Alexander O. Mitrushchenkov; Guido Fano; Roberto Linguerri; Paolo Palmieri 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB

## Abstract We investigate the importance of orbital localization in the application of the Density Matrix Renormalization Group (DMRG) technique to ab initio studies of molecular electronic structure. Our previous implementation of DMRG has been generalized to allow for the use of localized nonort