A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
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1. Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest;EPJ Web of Conferences;2011
2. Ab-initiomultireference study of an organic mixed-valence Spiro molecular system;Journal of Computational Chemistry;2009-01-15
3. Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals;The Journal of Chemical Physics;2008-05-07
4. Frozen localized molecular orbitals in electron correlation calculations – Exploiting the Hartree–Fock density matrix;Chemical Physics Letters;2008-01
5. Acetone–water complexes at MRCI level using localized orbitals: n→π∗ and π→π∗ electronic transitions;Chemical Physics Letters;2008-01
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