Difference between revisions of "Gslice.m"
(Created page with "{{DISPLAYTITLE:gslice.m}} __NOTOC__ Slices a Gaussian geometry scan log into property calculation inputs at the energy minimum geometries. The function asks for the log and fo...") |
(Update function See also links and function index membership) |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 6: | Line 6: | ||
gslice() | gslice() | ||
| − | == | + | ==Parameters== |
this function pops up dialog boxes | this function pops up dialog boxes | ||
| Line 16: | Line 16: | ||
==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
