gslice.m

Slices a Gaussian geometry scan log into property calculation inputs at the energy minimum geometries. The function asks for the log and for a text file containing the property calculation header. Some paths are hard-coded; edit as appropriate.

Syntax

    gslice()

Arguments

    this function pops up dialog boxes

Outputs

    property calculation inputs for every equilibrium geometry 
    in the scan and a windows script that executes them

See also

Import,_export,_and_visualisation

Version 2.7, authors: Ilya Kuprov