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Combined display of all available logs of wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).

• 01:22, 11 December 2025 Hashmi talk contribs created page Mod:Hunt Research Group/Running jobs on Raapoi sub (Created page with "= Introduction = The aim of this wiki is to help new users get started running Gaussian 16, ORCA 6.1.1, and CREST jobs on VUW's HPC Raapoi in an automated manner using a scri...")
• 20:42, 3 December 2025 Hashmi talk contribs created page Mod:Hunt Research Group/orca6 custom solvent (Created page with "=Using Custom Solvation Parameters in ORCA= This section explains how to use a custom basis set in ORCA. The only caveat is that you have to specify a "dummy solvent" as a pl...")
• 04:37, 3 November 2025 Hashmi talk contribs created page Mod:Hunt Research Group/dipole moment atom coordinate (Created page with "===Code to Calculate the Dipole Moment from the Center of Mass (CoM), any Atom, or a given set of coordinates and produce xyz file with the dipole vectors=== : What the progra...")
• 22:44, 24 October 2025 Hashmi talk contribs created page Mod:Hunt Research Group/dipole moment CoIR (Created page with "===Code to Calculate the Dipole Moment from Center of Imidazolium RIng (CoIR) and produce xyz file with CoM and dipole vectors=== : What the program does? :: 1. The script nee...")
• 00:38, 24 September 2025 Hashmi talk contribs created page Mod:Hunt Research Group/module (Created page with "'''If your module command on Raapoi is not working, see below for a solution''' *If you run the command: <pre> module spider orca </pre> *and it throws the following or simila...")
• 00:09, 12 August 2025 Hashmi talk contribs created page Mod:Hunt Research Group:nmr of conformers (Created page with "=Boltzmann_NMR_of_conformers script= *script to extract NMR data from all conformed log files into an excel file (csv) for with individual shielding tensors, Boltzmann average...")
• 22:57, 4 August 2025 Hashmi talk contribs created page Mod:Hunt Research Group/orca6 output visuzlize (Created page with "== Visualize ORCA Output Files in GaussView == *'''OfakeG''' is a tool to convert ORCA output file into a Gaussian output file. * Download OfakeG from [http://sobereva.com/so...")
• 22:55, 29 June 2025 Hashmi talk contribs created page Mod:Hunt Research Group:multiwfn mp2 density (Created page with "*Hi")
• 01:24, 16 May 2025 Hashmi talk contribs created page Mod:Hunt Research Group/center of mass (Created page with "===Code to Calculate the Center of Mass (CoM) and produce xyz file with CoM=== : What the program does? :: 1. Calculate the dipole moment using CHELPG charges and check agains...")
• 23:30, 4 November 2024 Hashmi talk contribs created page Mod:Hunt Research Group/orca6 Memory (Created page with "For memory specification in ORCA, there is no rule of thumb but here is the information taken from ORCA Input Library (https://sites.google.com/site/orcainputlibrary/orca-comm...")
• 23:52, 1 November 2024 Hashmi talk contribs created page Mod:Hunt Research Group:sigma hole multiwfn (Created page with "Under construction")
• 03:47, 23 October 2024 Hashmi talk contribs created page Mod:Hunt Research Group:multiwfn on mac (Created page with "Multiwfn is not available for Mac, so we need to use the Windows version using Wine.")
• 06:39, 10 October 2024 Hashmi talk contribs created page Mod:Hunt Research Group/orca6 MOs (Created page with "You can plot molecular orbitals in ORCA in cube format that can be opened with GaussView for visualization. For this purpose, we have to add %plots block in the input file and...")
• 06:24, 10 October 2024 Hashmi talk contribs created page Mod:Hunt Research Group/orca6 PPs (Created page with "*This section explains how to use different basis sets for different elements in ORCA and also to add pseudopotentials on heavy elements. Below is a file for methyl iodide (C...")
• 23:39, 9 October 2024 Hashmi talk contribs created page Mod:Hunt Research Group/orca6 hpc (Created page with "#Hello <pre> sudo port search --name --line --glob '*cmake*' sudo port install cmake sudo port search --name --line --glob '*gromacs*' sudo port install gromacs </pre>")
• 01:13, 8 August 2024 Hashmi talk contribs created page Talk:Mod:Hunt Research Group/extract optimized geom (Created page with "===Python Script to Extract the Optimized Geometry from a Gaussian/ORCA output file and write the coordinates to an XYZ or com file=== *Copy the code into a script called "Ext...")
• 07:01, 30 July 2024 Hashmi talk contribs created page Mod:Hunt Research Group:model freq script2 (Script to Extract Thermochemistry Data from all the log files in PWD)