hungpham2017 / Hartree-FockLinks
Simple Hartree-Fock codes in Python, C++, fortran
☆15Updated 7 years ago
Alternatives and similar repositories for Hartree-Fock
Users that are interested in Hartree-Fock are comparing it to the libraries listed below
Sorting:
- ☆19Updated 7 years ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Updated 5 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Updated last month
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆23Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Updated last week
- ☆17Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Molecular and crystal electromagnetic properties☆24Updated 9 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Pythonic electronic structure theory.☆23Updated last week
- Utility for applying the distortion symmetry method.☆28Updated last year
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆20Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 2 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 3 years ago
- MPI parallelization for PySCF☆34Updated last year