User contributions
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- 01:12, 17 August 2020 (diff | hist) . . (+115) . . Mod:Hunt Research Group (→HPC Resources) (current)
- 22:08, 17 May 2020 (diff | hist) . . (0) . . Mod:Hunt Research Group/hpc (→Extra information/troubleshooting) (current)
- 22:08, 17 May 2020 (diff | hist) . . (-3) . . Mod:Hunt Research Group/hpc (→Memory needed to run)
- 22:07, 17 May 2020 (diff | hist) . . (0) . . Mod:Hunt Research Group/hpc (→Memory needed to run)
- 22:02, 17 May 2020 (diff | hist) . . (+2) . . Mod:Hunt Research Group/hpc (→Memory needed to run)
- 21:59, 17 May 2020 (diff | hist) . . (+294) . . Mod:Hunt Research Group/hpc (→Memory needed to run)
- 08:27, 16 February 2020 (diff | hist) . . (+207) . . Talk:Mod:Hunt Research Group/build freq (→python script to build frequency file from optimisation output) (current)
- 08:25, 16 February 2020 (diff | hist) . . (+19) . . Talk:Mod:Hunt Research Group/extract energy (→python script to print energies) (current)
- 19:08, 13 February 2020 (diff | hist) . . (+741) . . N Mod:Hunt Research Group/file move (Created page with "==Moving large files, or directories around== *Use dropbox if they are not too large, otherwise *Use the "tar" command ::If you have not used this command before **practice**...") (current)
- 19:04, 13 February 2020 (diff | hist) . . (+123) . . Mod:Hunt Research Group (→Group Admin)
- 14:51, 4 February 2020 (diff | hist) . . (+2,148) . . N Mod:Hunt Research Group/MO energies (Created page with "==python script to extract MO energies == <pre> #!/opt/local/bin/python3 # # get_MOenergy.py # # python3 script to # extract key data from gaussian log files for input int...") (current)
- 14:50, 4 February 2020 (diff | hist) . . (+5) . . Mod:Hunt Research Group (→Python and Python codes)
- 14:48, 4 February 2020 (diff | hist) . . (+138) . . Mod:Hunt Research Group (→Python and Python codes)
- 08:19, 20 January 2020 (diff | hist) . . (+482) . . Mod:Hunt Research Group/MacPorts (→MacPorts) (current)
- 07:46, 13 January 2020 (diff | hist) . . (+4) . . Talk:Mod:Hunt Research Group/extract energy (→python script to print energies)
- 07:46, 13 January 2020 (diff | hist) . . (+170) . . Talk:Mod:Hunt Research Group/extract energy (→python script to print energies)
- 07:37, 13 January 2020 (diff | hist) . . (+3) . . Talk:Mod:Hunt Research Group/build freq (→python script to build frequency file from optimisation output)
- 07:35, 13 January 2020 (diff | hist) . . (+64) . . Talk:Mod:Hunt Research Group/build freq (→python script to build frequency file from optimisation output)
- 07:35, 13 January 2020 (diff | hist) . . (+95) . . Talk:Mod:Hunt Research Group/build freq (→python script to build frequency file from optimisation output)
- 07:34, 13 January 2020 (diff | hist) . . (-1) . . Talk:Mod:Hunt Research Group/build freq (→python script to build frequency file from optimisation output)
- 07:33, 13 January 2020 (diff | hist) . . (+6,037) . . N Talk:Mod:Hunt Research Group/build freq (Created page with "===python script to build frequency file from optimisation output=== *copy the code into a script called "energy.py" *to execute the script type "python build_freq.py file_nam...")
- 07:30, 13 January 2020 (diff | hist) . . (+212) . . Mod:Hunt Research Group (→Python and Python codes)
- 13:08, 12 January 2020 (diff | hist) . . (+40) . . Talk:Mod:Hunt Research Group/extract energy
- 13:08, 12 January 2020 (diff | hist) . . (+45) . . Talk:Mod:Hunt Research Group/extract energy (→python script to print energies)
- 13:07, 12 January 2020 (diff | hist) . . (+2,329) . . N Talk:Mod:Hunt Research Group/extract energy (Created page with "===python script to print energies=== *copy the code into a script called "energy.py" *to execute the script type "python energy.py file_name *this will print to terminal the...")
- 13:05, 12 January 2020 (diff | hist) . . (+213) . . Mod:Hunt Research Group (→Python and Python codes)
- 14:25, 8 January 2020 (diff | hist) . . (+395) . . Mod:Hunt Research Group/mac setup (current)
- 14:18, 8 January 2020 (diff | hist) . . (-2) . . Mod:Hunt Research Group/mac setup
- 09:12, 28 December 2019 (diff | hist) . . (+415) . . N Mod:Hunt Research Group/population (Created page with "==Population and Charge Analysis== ===ESP charges=== *using chelpg ::the internal radii are not present for transition metals or heavy elements ::you need to specify these ::m...") (current)
- 08:49, 28 December 2019 (diff | hist) . . (+113) . . Mod:Hunt Research Group (→Gaussian General)
- 08:48, 28 December 2019 (diff | hist) . . (-1) . . Mod:Hunt Research Group (→Solvation)
- 15:16, 24 December 2019 (diff | hist) . . (+79) . . Mod:Hunt Research Group (→Key Papers, References and Resources)
- 12:43, 23 December 2019 (diff | hist) . . (-743) . . Mod:Hunt Research Group: Using SMD on ILs
- 12:18, 23 December 2019 (diff | hist) . . (-1) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][SCN])
- 12:17, 23 December 2019 (diff | hist) . . (+4) . . Mod:Hunt Research Group: Using SMD on ILs
- 12:16, 23 December 2019 (diff | hist) . . (+24) . . Mod:Hunt Research Group: Using SMD on ILs
- 12:14, 23 December 2019 (diff | hist) . . (-326) . . Mod:Hunt Research Group: Using SMD on ILs
- 11:52, 23 December 2019 (diff | hist) . . (+1) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][XX])
- 11:50, 23 December 2019 (diff | hist) . . (+797) . . Mod:Hunt Research Group: Using SMD on ILs (→SMD input database)
- 11:44, 23 December 2019 (diff | hist) . . (-218) . . Mod:Hunt Research Group: Using SMD on ILs (→How to simulate a generic solvent environment)
- 11:34, 23 December 2019 (diff | hist) . . (-6) . . Mod:Hunt Research Group: Using SMD on ILs (→Types of SMD model)
- 11:34, 23 December 2019 (diff | hist) . . (-25) . . Mod:Hunt Research Group: Using SMD on ILs (→How to simulate a generic solvent environment)
- 11:33, 23 December 2019 (diff | hist) . . (-1) . . Mod:Hunt Research Group: Using SMD on ILs (→Note on parameters)
- 11:32, 23 December 2019 (diff | hist) . . (+41) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][XX])
- 11:24, 23 December 2019 (diff | hist) . . (+431) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][XX])
- 10:55, 23 December 2019 (diff | hist) . . (-28) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][XX])
- 10:54, 23 December 2019 (diff | hist) . . (+1) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][NTf2])
- 10:15, 23 December 2019 (diff | hist) . . (-379) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][XX])
- 10:11, 23 December 2019 (diff | hist) . . (+2) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][OTf])
- 10:10, 23 December 2019 (diff | hist) . . (-78) . . Mod:Hunt Research Group: Using SMD on ILs (→[C4C1Im][OTf])
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