About this site
Computational Theoretical Chemistry¶
Tutorials, documentation, and reproducible protocols for computational and theoretical chemistry, written to be learned from, not just referenced.
What this site is¶
This site is a growing collection of tutorials, worked examples, and reference documentation covering computational and theoretical chemistry: electronic structure theory, quantum nuclear dynamics, and the software used to run real calculations, including Gaussian, GAMESS, ORCA, and MCTDH.
It is built and maintained by the Computational Theoretical Chemistry group, and it exists because most software documentation explains what a keyword does, but rarely why the underlying method works the way it does, or how a full study actually comes together from start to finish.
How it is useful¶
Every major topic on this site is written to be walked through, not skimmed. A typical guide covers the input file, the output file, a plain explanation of how the calculation works, and a full mathematical derivation for anyone who wants to go deeper. The goal is that a student, a new research scholar, or anyone changing fields into computational chemistry can go from a scientific question to a working calculation, and actually understand every step along the way rather than copying a template blindly.
Important contents¶
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Get Started
A guided entry point into DFT, electronic structure theory, and quantum nuclear dynamics, organized by the scientific problem you are trying to solve rather than by software package.
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Software
Step by step documentation for Gaussian, GAMESS, ORCA, and MCTDH: input files, output files, how each method works, and the mathematics behind it.
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Quantum Pilot
Two open source tools, GaussBot and GamessBot, that automate full Gaussian and GAMESS workflows locally, from a starting structure to a verified result.
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Featured Tutorials
Complete, worked examples that walk through a real scientific problem from setup to interpretation.
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Research Areas
The scientific questions the group works on, and how each area connects back to the methods documented on this site.
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Publications
Featured publications from the group, with links to the original work.
Who this is for¶
Postgraduates and PhD scholars starting out in computational chemistry, researchers in other fields who need to run a calculation without years of prior training, and anyone who prefers to understand a method before trusting its output.
Questions or feedback¶
Use the feedback button in the corner of any page to send a quick note, or the question mark button to ask something directly. You can also reach the group at theochem.cc@gmail.com.