Applications of CASSCF

• Multiconfigurational wave functions are necessary in a number of applications such as breaking of bonds and curve crossing problems. One of the most important multiconfigurational methods is CASSCF. Three applications are discussed here: cis-trans isomerization, as a reasonably simple curve crossing problem. Curve crossing connected to electron-transfer contains the additional problem that the electronic interaction vertical bar Delta vertical bar may tend to zero. The electron pair transfer problem includes multiconfigurational wave functions and requires a very accurate calculation of the interaction between two configurations, the charged and spin-coupled configurations.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

superconductivity

rhodopsin

electron-transfer

gap

quantum theory

surface hopping

many-particle systems

model

superconductivity

bathorhodopsin

Cooper pair

vision

localization

photoprocess

CASSCF

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art (ämneskategori)

ref (ämneskategori)