Difference between revisions of "Gslice.m"
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gslice() | gslice() | ||
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this function pops up dialog boxes | this function pops up dialog boxes | ||
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==See also== | ==See also== | ||
| − | [[Import,_export,_and_visualisation]] | + | [[awg_interface.m]], [[bootstrap.m]], [[guess_csa_pro.m]], [[guess_j_nuc.m]], [[guess_j_pro.m]], [[py_run.m]], [[retrieve_file.m]], [[spinach2hiper.m]], [[Import,_export,_and_visualisation]] |
''Version 2.7, authors: [[Ilya Kuprov]]'' | ''Version 2.7, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:37, 6 June 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()
Parameters
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
awg_interface.m, bootstrap.m, guess_csa_pro.m, guess_j_nuc.m, guess_j_pro.m, py_run.m, retrieve_file.m, spinach2hiper.m, Import,_export,_and_visualisation
Version 2.7, authors: Ilya Kuprov
