This project demonstrates quantum chemistry calculations for the H2+ (dihydrogen cation) molecule using Psi4, a quantum chemistry software package. The project includes a Jupyter notebook tutorial that walks through various calculations and properties of the H2+ molecule.
The H2+ molecule is the simplest molecular ion, consisting of two protons and one electron. This project uses Psi4 to calculate and analyze various properties of this fundamental molecular system.
- Conda or Mamba package manager
- Python 3.10
- Make
- Clone this repository:
git clone <repository-url>
cd <repository-name>- Build the environment using the Makefile:
make buildThis will create a new conda environment named psi4 with all required dependencies.
The project uses the following main dependencies:
- Psi4 (quantum chemistry software)
- Python scientific stack (NumPy, SciPy)
- Jupyter Lab and related packages
- Visualization tools (Matplotlib, Holoviews)
See environment.yml for the complete list of dependencies.
- Start Jupyter Lab using the Makefile:
make notebook- Open and run
tutorial_h2plus.ipynbto follow the tutorial.
The tutorial notebook covers:
- Setting up H2+ molecule calculations
- Understanding molecular charge and multiplicity
- Calculating various molecular properties
- Visualization of results
make help- Show available commands and their descriptionsmake build- Build the conda environmentmake notebook- Start Jupyter Lab