Useful information and links


Coming soon

Searchable table

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.

Avogadro is a versatile (free) programme for the building and editing of molecules.

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

Powerful (and free) software for vector-based design

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

Free and easy-to-use reference manager with available plugins for Word and browsers

A convenient way to run a Linux environment on Windows and access Windows files. Standard Linux command-line tools, utilities, and applications are available.

Versatile text editor for many programming languages.