/tools/pyqint
pyqint
ifilot/pyqint
summary
PyQInt is an educational Python implementation of the Hartree-Fock method, designed to provide transparency in electronic structure calculations. It supports various molecular integrals and geometry optimization, making it a useful tool for learning and prototyping in computational chemistry.
description
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
topics
computational-chemistryhartree-fockmolecular-integralsmolecular-orbitalmolecular-orbital-theoryquantum-chemistrygaussian-type-orbitalselectronic-structureelectronic-structure-calculations
Ratings
N/A
0 ratings
Rate this tool: