qsimulate-open / bagel
Brilliantly Advanced General Electronic-structure Library
☆96Updated 5 months ago
Related projects: ⓘ
- ☆39Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆78Updated 3 months ago
- molecular point group symmetry lib☆73Updated last month
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆22Updated 2 weeks ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆69Updated 2 years ago
- ☆50Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆36Updated 4 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆94Updated last month
- Many-body dispersion library☆51Updated last week
- Repository for all summer program related programs☆41Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆64Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆64Updated last month
- adcc: Seamlessly connect your program to ADC☆32Updated 3 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆89Updated 3 years ago
- A Universal Force Engine☆36Updated 5 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆42Updated 3 months ago
- MRH's research code☆18Updated last week
- An API for the Polarizable Continuum Model☆32Updated last year
- Software Suite for Advanced General Ensemble Simulations☆82Updated last year
- Open source stochastic quantum chemistry☆70Updated 3 weeks ago
- TREX I/O library☆45Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆28Updated 2 months ago
- ☆42Updated 3 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆50Updated 6 months ago
- ERKALE -- HF/DFT from Hel☆46Updated 2 months ago
- ASE density-functional tight-binding calculator☆63Updated last month
- MolSSI Integral Reference Project☆24Updated 3 years ago
- ☆22Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated 8 months ago
- ☆43Updated this week