Useful information and links
Information
Computational methods
xTB is a semi-empirical computational method that gives relatively good results in a very short time. We use it to create a good starting point for subsequent higher-level calculations.
CREST is an extension to xTB for the sampling of among other things, conformers, rotamers, and clusters of molecules.
ORCA is a versatile computational package that provides ab initio, DFT, and semi-empirical SCF-MO methods.
Chemcraft is a graphical programme for the visualisation of quantum chemistry calculations.
It is not free/open-source, but the trial version has many features and is still quite useful.
MOLDEN is a visualisation programme for the ab initio packages GAMESS-UK, GAMESS-US, and GAUSSIAN, and others through the .molden file format.
Relatively difficult to work with but can do things that other (free) software cannot do, thanks to the widespread use of .molden files.
Software for the exploration of potential energy surfaces in both ground and excited states. It works with external quantum chemistry codes, such as xTB, which provides rapid intrinsic reaction coordinate (IRC) calculations.
Useful software
Versatile visualisation software for producing beautiful images from computed (molecular) structures
Extremely useful software for processing and analysis of (spectroscopic) data. Free for non-commercial use.
Scripting language for automating Windows processes. For example, clicking, pressing keys, sending Powershell commands.
Examples to be placed here soon
Open-source writing environment for LaTeX, with such useful features as: an integrated viewer, syntax highlighting, and reference checking.
useful links to TeX documentation to be added here
A convenient way to run a Linux environment on Windows and access Windows files. Standard Linux command-line tools, utilities, and applications are available.