Uploads by Jbettenc
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 18:24, 10 September 2025 | CH4 freq.log (file) |  |
61 KB | Repeat the computation for optimised geometry with this basis set. | 3 |
| 14:51, 10 September 2025 | CH3Cl freq.log (file) | |
41 KB | Log of a Gaussian frequency calculation at HF/3-21g level of theory for chloro-methane. | 1 |
| 11:38, 2 January 2025 | CO2.freq.molden (file) | |
3 KB | Molden file for a frequency calculation on CO2 with Hartree-Fock and minimum basis set. | 1 |
| 11:37, 2 January 2025 | HOD.freq.molden (file) | |
3 KB | Molden file resulting from a frequency calculation on HDO with Hartree-Fock and a minimal basis set | 1 |
| 18:22, 18 December 2024 | CH4.freq.molden (file) | |
8 KB | Molden file of methane for a frequencies and normal mode calculation using Hartree-Fock and a minimal basis set. | 1 |
| 18:21, 18 December 2024 | CH3Cl.freq.molden (file) | |
8 KB | Molden file of chloro-methane of frequencies and normal modes from an Hartree-Fock calculation with minimal basis set. | 1 |
| 16:58, 18 December 2024 | H2O.freq.molden (file) | |
3 KB | Molden file with H2O vibrational frequencies and normal modes obtained from a Hartree-Fock calculation with a minimum basis set. | 1 |
| 11:43, 8 November 2024 | Allene twist.molden (file) | |
5 KB | Orbitals for allene in twisted configuration (D2d) from a extended Hückel calculation. Only few relevant orbitals most relevant for the C-C bonding character are considered. | 1 |
| 00:08, 8 November 2024 | Allene planar.molden (file) | |
5 KB | Orbitals for allene in planar configuration (D2h) from a extended Hückel calculation. Only few relevant orbitals most relevant for the C-C bonding character are considered. Symmetry labels do not match exactly the axes used. | 1 |
| 17:02, 18 November 2021 | SH6.molden (file) | |
4 KB | Molden file for a Huckel calculation on Oh SH6 with only the valence orbitals of S. Information of sto-3g basis-set was added by hand such that orbitals can be displayed. | 1 |
| 16:12, 18 November 2021 | H6.molden (file) | |
2 KB | Molden file for a Huckel calculation on Oh H6. Information of sto-3g basis-set was added by hand such that orbitals can be displayed. | 1 |
| 16:03, 18 November 2021 | H4.molden (file) | |
1 KB | Convert orbital energy to eV | 2 |
| 02:51, 8 November 2021 | SH6 sto3g.scf.molden (file) | |
8 KB | Molden file for a Hartree-Fock calculation with a STO-3g basis function for a SH6 structure optimised with Huckel method | 1 |
| 02:45, 8 November 2021 | H6 sto3g.scf.molden (file) | |
3 KB | Molden file for a Hartree-Fock calculation with a STO-3g basis set for the H6 Oh fragment | 1 |
| 02:28, 8 November 2021 | H4 sto3g.scf.molden (file) | |
2 KB | Molden file for a Hartree-Fock calculation of the H4 fragment with a STO-3G basis set | 1 |
| 17:00, 7 November 2021 | H4 D4h fragment.fchk (file) | |
12 KB | Gaussian formatted checkpoint file for a Huckel calculation H4 in D4h configuration | 1 |
| 12:32, 7 November 2021 | H4 Dh4 fragment.log (file) | |
11 KB | Gaussian log file for a Huckel calculation on H4. | 1 |
| 21:49, 19 April 2020 | Y2C5.png (file) |  |
31 KB | 3 | |
| 21:38, 19 April 2020 | Y2C5.svg (file) |  |
20 KB | 3 | |
| 18:39, 17 May 2017 | ChemTrack logo.png (file) |  |
269 KB | ChemTrack project logo | 1 |
| 18:30, 30 March 2017 | Chemtracker workflow01.png (file) |  |
88 KB | Rasterizes version of Chemtracker_workflow01.svg | 1 |
| 18:01, 30 March 2017 | Chemtracker workflow01.svg (file) |  |
31 KB | Hopefully not black | 3 |
| 16:09, 28 March 2017 | Diatomic Potential.svg (file) |  |
23 KB | Energy and force as a function of interatomic distance for a Morse potential. | 1 |
| 23:08, 12 June 2016 | Prog workshop4 Bari.zip (file) | |
11 KB | Zip archive containing a Jupyter notebook and associated file for workshop4 of the course delivered at the Unversity of Bari. | 1 |
| 23:07, 12 June 2016 | Prog workshop3 Bari.ipynb (file) | |
42 KB | Jupyter notebook for workshop3 of the course delivered at the Unversity of Bari. | 1 |
| 23:07, 12 June 2016 | Prog workshop2 Bari.ipynb (file) | |
52 KB | Jupyter notebook for workshop2 of the course delivered at the Unversity of Bari. | 1 |
| 23:06, 12 June 2016 | Prog workshop1 Bari.ipynb (file) | |
52 KB | Jupyter notebook for workshop1 of the course delivered at the Unversity of Bari. | 1 |
| 17:28, 10 June 2016 | MATLAB MD.zip (file) | |
219 KB | Remove irritating __MACOS directory from the zip archive | 2 |
| 11:38, 17 August 2015 | ViCE-2015 python preliminaries.zip (file) | |
3 KB | (zipped) IPython notebook for the preliminaries of the "Python for data analysis workshop" given at the ViCE conference 2015. | 1 |
| 12:11, 23 July 2015 | Numpy indexing.png (file) |  |
75 KB | Array indexing in Python NumPy. Taken from the SciPy lectures | 1 |
| 16:09, 4 April 2013 | Dd rotation v2.x (file) | |
41 KB | Binary program written by David used in the rotation of conical intersection reference geometries | 1 |
