sunqm / libcintLinks
general GTO integrals for quantum chemistry
☆232Updated last month
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☆184Updated last month
- ☆51Updated 3 weeks ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆87Updated 2 weeks ago
- Combining Psi4 and Numpy for education and development.☆376Updated last year
- i-PI: a universal force engine☆269Updated 3 weeks ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆71Updated 2 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆212Updated last week
- Python module for quantum chemistry☆74Updated last week
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆251Updated last month
- A Wick theorem kernel written in C++ and interfaced with Python☆44Updated 7 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆196Updated this week
- DFTB+ general package for performing fast atomistic simulations☆386Updated 3 weeks ago
- ☆59Updated 2 months ago
- ☆95Updated 3 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 7 months ago
- C library for finding and handling crystal symmetries☆334Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆178Updated last month
- A minimalistic atomic Density Functional Theory (DFT) code☆139Updated this week
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆44Updated last week
- n2p2 - A Neural Network Potential Package☆239Updated 6 months ago
- Quantum Package : a programming environment for wave function methods☆76Updated last week
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆141Updated 5 months ago
- ☆55Updated 3 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆177Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Coupled-cluster package written in Python.☆46Updated last month
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆155Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 7 months ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆49Updated 2 years ago
- Brilliantly Advanced General Electronic-structure Library☆115Updated 5 months ago