Self-consistent pseudopotential method for localized configurations: Molecules
نویسندگان
چکیده
منابع مشابه
Self-Consistent Strictly Localized Orbitals.
Among all the Quantum Mechanics/Molecular Mechanics (QM/MM) methods available to describe large molecular systems, the Local Self-Consistent Field/MM (LSCF/MM) one uses frozen doubly occupied Strictly Localized Bonding Orbital (SLBO) to connect the QM fragment to the one treated at the MM level. This approach is correct as long as the QM part is large enough to minimize the artifacts that could...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1975
ISSN: 0556-2805
DOI: 10.1103/physrevb.12.5575