Applications of CASSCF
Artikel i vetenskaplig tidskrift, 2011

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.

superconductivity

rhodopsin

electron-transfer

gap

quantum theory

surface hopping

many-particle systems

model

superconductivity

bathorhodopsin

Cooper pair

vision

localization

photoprocess

CASSCF

Författare

Sven Larsson

Chalmers, Kemi- och bioteknik, Fysikalisk kemi

International Journal of Quantum Chemistry

0020-7608 (ISSN) 1097-461X (eISSN)

Vol. 111 13 3424-3430

Ämneskategorier

Kemi

DOI

10.1002/qua.23016