sunqm / libcintLinks
general GTO integrals for quantum chemistry
☆228Updated 2 weeks 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☆180Updated 2 weeks ago
- ☆51Updated 4 months ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆85Updated this week
- i-PI: a universal force engine☆268Updated last month
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 3 weeks ago
- Combining Psi4 and Numpy for education and development.☆371Updated last year
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆249Updated 2 weeks ago
- A Wick theorem kernel written in C++ and interfaced with Python☆44Updated 6 months ago
- ☆58Updated last month
- DFTB+ general package for performing fast atomistic simulations☆376Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 5 months ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆47Updated 2 years ago
- ☆55Updated last month
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆194Updated 3 weeks ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆210Updated last month
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- Python module for quantum chemistry☆74Updated last week
- Quantum Package : a programming environment for wave function methods☆76Updated last week
- Coupled-cluster package written in Python.☆43Updated this week
- ☆90Updated 2 months ago
- Open-source stochastic GW software☆13Updated 3 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆96Updated 5 months ago
- molecular point group symmetry lib☆88Updated 11 months ago
- 1D density functional theory code in Python☆135Updated 2 years ago
- Official repository of the Wannier90 code☆277Updated 3 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆174Updated this week
- ☆32Updated 10 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last month