sunqm / libcintLinks
general GTO integrals for quantum chemistry
☆224Updated 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☆172Updated 3 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆244Updated 3 weeks ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 3 months ago
- Combining Psi4 and Numpy for education and development.☆367Updated last year
- 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
- i-PI: a universal force engine☆260Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆81Updated last week
- Python module for quantum chemistry☆73Updated this week
- ☆51Updated last month
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆184Updated last week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆94Updated 3 months ago
- DFTB+ general package for performing fast atomistic simulations☆363Updated last week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆164Updated last year
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆162Updated 2 weeks ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆45Updated last year
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- A Wick theorem kernel written in C++ and interfaced with Python☆44Updated 4 months ago
- molecular point group symmetry lib☆85Updated 9 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆62Updated last year
- Quantum Package : a programming environment for wave function methods☆74Updated 3 weeks ago
- ☆58Updated 2 weeks ago
- C library for finding and handling crystal symmetries☆317Updated last week
- Fermi quantum chemistry program☆150Updated 4 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆136Updated 2 months ago
- Molecular Orbital PACkage☆147Updated 2 weeks ago
- Official repository of the Wannier90 code☆271Updated last month