15.2 evib features

The evib module, implemented in TURBOMOLE, allows to calculate the matrix elements of the first order derivative of the Kohn-Sham operator with respect to atomic displacements χ

       ⟨ |  ˆe| ⟩
Heμν,χ = μ|dH-1|ν ,
           dχ
(15.4)

which are required to obtain the first order EV coupling constant, as given in Eq. (15.3) [160].

Features and limitations: