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Applications of CASSCF

Sven Larsson (Institutionen för kemi- och bioteknik, Fysikalisk kemi)
International Journal of Quantum Chemistry (0020-7608). Vol. 111 (2011), 13, p. 3424-3430.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: CASSCF, surface hopping, Cooper pair, gap, superconductivity, many-particle systems, quantum theory, electron-transfer, superconductivity, vision, model, bathorhodopsin, photoprocess, localization, rhodopsin



Denna post skapades 2011-10-17.
CPL Pubid: 147338

 

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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Fysikalisk kemi (2005-2014)

Ämnesområden

Kemi

Chalmers infrastruktur