The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.

Researchers should cite this work as follows:

• Nicole Adelstein (2021), "CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction," https://nanohub.org/resources/35709.

  BibTex | EndNote

1. ab initio
2. atomic structure
3. basis sets
4. chemistry
5. computational chemistry
6. Gaussian
7. geometry optimization
8. materials science
9. ORCA