RadonPy is a Python library to automate physical property calculations for polymer informatics.

Python tools for automating routine tasks encountered when running quantum chemistry computations.

RESP with inter- and intra-molecular constraints in Psi4.

SAPT energy calculator built using MDAnalysis and Psi4

Multifunctional geometry optimization tools for quantum chemical calculations

Conformer searching package.

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

Combining Psi4 and Julia for education and development.

An application for viewing normal modes, xyz and cml files. PSI4 and hfscf compatible.

Run sets of computational chemistry calculations in batch.

A web UI app for Psi4 calculations

Cheminformatics course at [Ho Chi Minh City University of Technology and Education (HCMUTE)

A Psi4 plugin for https://github.com/berquist/libresponse

MolVista is a powerful Python-based graphical suite designed for the visualization, alignment, and splicing of chemical reaction paths (e.g., IRC trajectories). It comes paired with MolAlign, a command-line tool for automated batch processing of complex multi-segment reactions.

Batch job processor for Psi4 (Windows).

BatchMol processes molden sequences into consistent reaction trajectories for MO, ESP, and Spin Mapping. It integrates with MolAlign to synchronize fragmented IRC segments into seamless inputs. It bridges QC and rendering by exporting ready-to-use POV-Ray (.inc) and Blender files for cinematic animations.

TDDFT tutorial at PsiCon2020

Psi4 Tutorial for Beginners.

Quant Chem python scripts using PSI4 and RdKit