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

Heμν,χ  =  < μ|---1|ν >                       (15.4)

which are required to obtain the first order EV coupling constant, as given in Eq. above [181].

Features and limitations: