File:Gelius closed shell code Aug2016.zip
Gelius_closed_shell_code_Aug2016.zip (file size: 617 KB, MIME type: application/zip)
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All files needed to calculate pDoS/XPS spectra for closed shell .fchk gaussian files.
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| Date/Time | Dimensions | User | Comment | |
|---|---|---|---|---|
| current | 13:27, 25 July 2017 | (617 KB) | Rf614 (talk | contribs) | Made the matlab scripts (probably) work on Mac without any modifications |
| 15:58, 24 July 2017 | (699 KB) | Rf614 (talk | contribs) | Fixed bug in code whereby the "+" notation only worked for d orbitals (d+-->d,f,g p+ just went to p+") | |
| 15:15, 28 September 2016 | (616 KB) | Rf614 (talk | contribs) | Sept 2016: Fixed a bug in Format_Multiwfn_Output.py. Also uploaded the version of Plot_Atomic_Contribs that actually works (V3). | |
| 09:17, 30 August 2016 | (617 KB) | Rf614 (talk | contribs) | All files needed to calculate pDoS/XPS spectra for closed shell .fchk gaussian files. |
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