Geometry optimization

You can use the PsiAPI to run quantum chemistry calculations within the jupyter notebook environment.
During an optimization calculation, the energy flucutates but should generally decrease.
During an optimization calculation, any given bond length may increase or decrease, depending on the stating geometry.

Intramolecular Potential Energy Surfaces

The xyz file is a standard file format for conveying molecular coordinates.
If you constrain the value of a particular intramolecular coordinate, the other coordinates may change their values to reach a new minimum energy structure.

Intermolecular Potential Energy Surfaces


Basis set convergence of molecular properties: Geometry and Vibrational Frequency

It is only correct to perform a frequency calculation if you are at a local energy minimum conformation for your molecule.
The values of molecular properties should converge as you increase the size of the basis set.

Computation of standard redox potentials


Version Control with Git and GitHub


Making Changes to an Existing Code

