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Polarizabilities and Optical Rotations

The calculation of dynamic polarizabilities is controlled by the keyword
$\textstyle \parbox{0.5\textwidth}{\raggedright\texttt{\$scfinstab dynpol}
\textit{unit \\
list of frequencies} \ }$
unit specifies the unit of the following frequencies and may be ev, nm, 1/cm, or a.u. (default). The frequencies may be either purely real or purely imaginary. For example, to calculate dynamic polarizabilities at 590nm and 400i nm (i is the imaginary unit), specify
$scfinstab dynpol nm
  590
  400 i
and run escf,
escf > escf.out &
        .
The resulting polarizabilities and rotatory dispersions are given in a.u. in the program output (escf.out in the above example).

The conversion of the optical rotation in a.u. to the specific rotation [α]ω in deg⋅ [dm⋅ (g/cc)]-1 is given in Eq. (15) of ref. [84].

[α]ω = Cδ(ω) (7.15)

where C = 1.343⋅10-4ω2/M with M being the the molar mass in g/mol, ω the frequency in cm-1 , and δ(ω) is 1/3 trace of the electronic rotatory dispersion tensor given in atomic units.
Please note, that δ(ω) has the wrong sign in older TURBOMOLE versions. It has been corrected in version 6.2.

Note that convergence problems may occur if a frequency is close to an electronic excitation energy. This is a consequence of the (physical) fact that the response diverges at the excitation energies, and not a problem of the algorithm.

Static polarizabilities are calculated most efficiently by specifying

$scfinstab polly
before starting escf.


next up previous contents index
Next: Stability Analysis Up: How to Perform Previous: Preliminaries   Contents   Index
TURBOMOLE M