ipudu / SCFpy
🎉 Simple restricted Hartree-Fock code in Python
☆36Updated 6 years ago
Alternatives and similar repositories for SCFpy
Users that are interested in SCFpy are comparing it to the libraries listed below
Sorting:
- ☆44Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- Repository for all summer program related programs☆46Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 9 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 11 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- ☆31Updated 4 years ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated 7 months ago
- ☆52Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- ASE density-functional tight-binding calculator☆66Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆35Updated 3 weeks ago
- ☆25Updated 3 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- Python interface for Q-Chem☆22Updated 2 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆94Updated 3 months ago
- ☆30Updated last year
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 7 months ago
- Many-body dispersion library☆54Updated 7 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 3 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆53Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Open-source stochastic GW software☆13Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago