sunqm / libcintLinks
general GTO integrals for quantum chemistry
☆244Updated 2 months ago
Alternatives and similar repositories for libcint
Users that are interested in libcint are comparing it to the libraries listed below
Sorting:
- A repository for quantum chemistry basis sets☆187Updated 2 months ago
- ☆54Updated last month
- Efficient parallel quantum chemistry DMRG in MPO formalism☆98Updated 2 weeks ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 6 months ago
- Combining Psi4 and Numpy for education and development.☆386Updated 2 years ago
- A Wick theorem kernel written in C++ and interfaced with Python☆49Updated last year
- ☆60Updated 7 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- ☆66Updated 7 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆260Updated this week
- i-PI: a universal force engine☆285Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Quantum Package : a programming environment for wave function methods☆78Updated this week
- DFTB+ general package for performing fast atomistic simulations☆412Updated this week
- Python module for quantum chemistry☆76Updated this week
- A minimalistic atomic Density Functional Theory (DFT) code☆145Updated last week
- ☆112Updated 7 months ago
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆46Updated 4 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆206Updated last month
- ☆45Updated last year
- ☆48Updated last week
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆221Updated 3 weeks ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆202Updated last week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Updated 3 weeks ago
- Coupled-cluster package written in Python.