ifilot / pyqintLinks
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
☆33Updated last month
Alternatives and similar repositories for pyqint
Users that are interested in pyqint are comparing it to the libraries listed below
Sorting:
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- Tracking citations of atomistic simulation engines☆23Updated 3 weeks ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 5 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- Repository for all summer program related programs☆46Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆35Updated 3 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆71Updated last month
- Let's benchmark quantum chemistry packages!☆21Updated 4 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- ☆30Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆40Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 3 weeks ago