It is hypothesized that the nature/energies/electron distribution of the frontier orbitals of a molecule changes under external field condition. Under applied bias, the molecule can be oxidised/reduced and this changes its electronic distribution and eventually the molecules ability to conduct current. Can we model such an hypothesis using DFT in Turbomole? Some information in this regard is very welcome.
That possibility exists (though I've never used it), see section 4.4.4 of the manual:
https://www.turbomole.org/wp-content/uploads/2019/11/Turbomole_Manual_7-4-1.pdf
With ADF (and other codes in the Amsterdam Modeling Suite) you can define electric fields as well as multipole charges:
https://www.scm.com/doc/AMS/System.html#homogeneous-electric-field-and-multipole-charges
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