Difference between revisions of "Gslice.m"
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==See also== | ==See also== | ||
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''Version 2.7, authors: [[Ilya Kuprov]]'' | ''Version 2.7, authors: [[Ilya Kuprov]]'' | ||
Revision as of 12:26, 25 April 2026
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
