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MCSCF (Read 3060 times)
Gerrit-Jan Linker
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MCSCF
24.12.07 at 13:21:12
 
MCSCF
 
MCSCF = Multi Configurational Self Consistent Field model
 
In MCSCF all nearly degenerate configurations (configuration state functions or CSF's) are included in the reference wavefunction.  
 
In MCSCF the one electron orbitals of the CSF's are optimised in a SCF step thus improving the quality of the reference wave function. Note that this is not so in CI calculations.
 
 
Quotes from thesis Coen de Graaf  
http://theochem.chem.rug.nl/publications/PDF/ft325.pdf
 
Quote:
In many cases it is not possible to approximate the electronic wave function by a single configuration because some configurations are (almost) degenerate and need to be included in the wave function from the beginning. In the Multiconfigurational SCF (MCSCF) method the N-electron wave function is approximated by a linear combination of CSFs.

 
Quote:
Within the MCSCF formalism different kinds of wave functions can be constructed. The most common one is based on the Complete Active Space SCF(CASSCF) method

Ref:CASSCF http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1198499037
 
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« Last Edit: 31.08.08 at 12:51:41 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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