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Localization of molecular orbitals on fragments

โœ Scribed by Alexander F. Sax

Book ID
112120241
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
420 KB
Volume
33
Category
Article
ISSN
0192-8651

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Molecular orbital analysis based on frag
Molecular orbital analysis based on fragment molecular orbital scheme
โœ Hideo Sekino; Yasuo Sengoku; Shinichiro Sugiki; Noriyuki Kurita ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 461 KB

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