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Disclaimer

The tutorials, workflows, input files, and examples published on Computational Theoretical Chemistry (theochem.cc) are intended solely for educational and reference purposes.

Computational chemistry does not have a single universally correct workflow. The choice of electronic structure method, basis set, active space, numerical settings, software package, and computational protocol depends strongly on the chemical system being studied and the scientific question being addressed.

The examples presented throughout this website illustrate commonly used approaches and recommended practices, but they should not be regarded as benchmark protocols or universally optimal computational procedures. Alternative methods, basis sets, software packages, and computational strategies may be equally valid — or more appropriate — for a given problem.

Users are encouraged to

  • Consult the primary scientific literature.
  • Validate computational methods against experimental data or high-level theoretical benchmarks whenever possible.
  • Perform convergence and sensitivity studies before drawing scientific conclusions.
  • Understand the theoretical assumptions and limitations of each method before applying it to research.

While every effort is made to ensure the accuracy of the material presented, the authors make no guarantee regarding the completeness, correctness, or suitability of the information for any particular research application. Users remain responsible for the interpretation, verification, and scientific use of any calculations performed using the guidance provided on this website.