Molecular Orbital PACkage
-
Updated
Aug 28, 2024 - Fortran
Molecular Orbital PACkage
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Introduction to Quantum Mechanics for Chemists
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
Add a description, image, and links to the molecular-orbital-theory topic page so that developers can more easily learn about it.
To associate your repository with the molecular-orbital-theory topic, visit your repo's landing page and select "manage topics."