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NBO analysis (Read 2053 times)
Gerrit-Jan Linker
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NBO analysis
24.05.12 at 08:50:15
 
NBO analysis
 
NBO analysis is based on a method for optimally transforming a wave function into localised form.  
 
The input atomic orbital basis set is transformed via natural atomic orbitals  (NAOs)  and  natural  hybrid  orbitals  (NHOs)  into natural  bond  orbitals  (NBOs).  
 
The  NBOs  obtained  in  this way correspond to the widely used Lewis picture, in which two-center bonds and lone pairs are localized.
 
Source:
Rajih et. al., jpc-c, 2011, p21859: dx.doi.org/10.1021/jp208027s
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Gerrit-Jan Linker
Linker IT Software
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