Molecular Orbital Calculation for Large Molecule
نویسندگان
چکیده
منابع مشابه
Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems.
The local correlation "cluster-in-molecule" (CIM) method is combined with the fragment molecular orbital (FMO) method, providing a flexible, massively parallel, and near-linear scaling approach to the calculation of electron correlation energies for large molecular systems. Although the computational scaling of the CIM algorithm is already formally linear, previous knowledge of the Hartree-Fock...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2007
ISSN: 1347-3824,1347-1767
DOI: 10.2477/jccj.6.217