theochem / hortonLinks
HORTON: Helpful Open-source Research TOol for N-fermion systems
☆99Updated 8 months ago
Alternatives and similar repositories for horton
Users that are interested in horton are comparing it to the libraries listed below
Sorting:
- ☆48Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated 3 weeks ago
- ☆59Updated 3 months ago
- Many-body dispersion library☆56Updated last year
- adcc: Seamlessly connect your program to ADC☆38Updated 3 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 8 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 5 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆53Updated 3 months ago
- Repository for all summer program related programs☆47Updated 2 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 months ago
- Molecular structure optimizer☆126Updated 2 years ago
- A repository for quantum chemistry basis sets☆184Updated 3 months ago
- TREX I/O library☆61Updated last month
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆71Updated 3 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆41Updated last week
- ☆52Updated last week
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- Coupled-cluster package written in Python.☆46Updated last week
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- Numerical integration grid for molecules.☆50Updated 2 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 2 months ago
- A Schema for Quantum Chemistry☆101Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆71Updated 2 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.☆57Updated 3 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- optking: A molecular geometry optimization program☆25Updated 2 months ago