qsimulate-open / bagelLinks
Brilliantly Advanced General Electronic-structure Library
☆119Updated 10 months ago
Alternatives and similar repositories for bagel
Users that are interested in bagel are comparing it to the libraries listed below
Sorting:
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 6 months ago
- TREX I/O library☆64Updated last month
- Many-body dispersion library☆59Updated 3 months ago
- ☆48Updated this week
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated 3 weeks ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- ERKALE -- HF/DFT from Hel☆52Updated last week
- MRH's research code☆25Updated last week
- Gauge-including magnetically induced currents.☆31Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Coupled-cluster package written in Python.☆46Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆56Updated 3 weeks ago
- ☆60Updated 7 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 2 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆79Updated last week
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- I can't believe it's NonAbelian!☆31Updated 3 weeks ago
- molecular point group symmetry lib☆89Updated 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…☆76Updated 8 months ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- Repository for all summer program related programs☆47Updated 5 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- ASE density-functional tight-binding calculator☆68Updated last year
- Open Orbital Optimizer☆33Updated last week
- Library first implementation of the D3 dispersion correction☆77Updated 5 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 2 weeks ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 4 months ago
- Numerical integration grid for molecules.☆50Updated 5 months ago