Browsing by Author "Maynau, Daniel"
Now showing items 1-5 of 5
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Article
Approaches to dealing with high‐sized polynuclear systems with ab initio methods
(American Institute of Physics Publising LLC, 2007)This contribution sununarizes sorne of the theoretical strategies developed in the recent past to study systems with an ...
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Article
Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
(American Institute of Physics Publising LLC, 2002)We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to ...
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Article
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study ...
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Article
Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
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Article
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
(American Institute of Physics Publising LLC, 2012)A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system ...