theochem / horton
HORTON: Helpful Open-source Research TOol for N-fermion systems
☆95Updated last month
Alternatives and similar repositories for horton:
Users that are interested in horton are comparing it to the libraries listed below
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 9 months ago
- ☆43Updated this week
- adcc: Seamlessly connect your program to ADC☆34Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last month
- Repository for all summer program related programs☆44Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 7 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 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…☆72Updated last month
- A repository for quantum chemistry basis sets☆167Updated last month
- TREX I/O library☆49Updated 2 months ago
- Molecular structure optimizer☆115Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆45Updated 5 months ago
- ☆57Updated this week
- Coupled-cluster package written in Python.☆38Updated last month
- Many-body dispersion library☆54Updated 5 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 3 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 9 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆33Updated last week
- I can't believe it's NonAbelian!☆15Updated 2 weeks ago
- 🎉 Simple restricted Hartree-Fock code in Python☆36Updated 6 years ago
- Python tool to manipulate Gaussian cube files☆41Updated last year
- Library first implementation of the D3 dispersion correction☆61Updated last week
- ☆51Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- Geometry optimization code that includes the TRIC coordinate system☆173Updated last month
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆92Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆34Updated this week