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Construction of molecular orbitals localized on polyatomic fragments

โœ Scribed by A. I. Panin; O. V. Sizova


Publisher
SP MAIK Nauka/Interperiodica
Year
1998
Tongue
English
Weight
379 KB
Volume
39
Category
Article
ISSN
0022-4766

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Dipole and quadrupole moments computed in the fragment molecular orbital (FMO) scheme reproduce the results from the full molecular orbital (MO) theory within a few percent error. It is also shown that the FMO molecular orbitals for creating the FMO density matrix of each fragment provide qualitativ