Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Quasi-canonical MOs

The full configuration space that is spanned by all possible configurations generated from these quasi-atomic CASSCF MOs is identical to that of full Cl space that is constructed from the canonical CASSCF MOs. Thus, we use (p as orbitals from which a CASVB wave function is constructed. To obtain the corresponding VB structures, we project a canonical CASSCF wave function onto a VB wave function. The projection does not modify the original wave function but simply re-expresses it in the VB language. Let Vt/CASSCF be a CASSCF wave function,... [Pg.57]

See other pages where Quasi-canonical MOs is mentioned: [Pg.136]    [Pg.148]    [Pg.136]    [Pg.148]    [Pg.34]    [Pg.34]    [Pg.39]    [Pg.191]   
See also in sourсe #XX -- [ Pg.136 , Pg.139 , Pg.146 , Pg.147 , Pg.148 , Pg.149 , Pg.150 , Pg.155 , Pg.162 , Pg.163 , Pg.164 , Pg.165 , Pg.166 , Pg.185 , Pg.191 ]



SEARCH



© 2024 chempedia.info