LCPQ / quantum_packageLinks
Set of quantum chemistry programs and libraries
☆44Updated 5 years ago
Alternatives and similar repositories for quantum_package
Users that are interested in quantum_package are comparing it to the libraries listed below
Sorting:
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆76Updated 3 months ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- MPI parallelization for PySCF☆34Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- Numerical integration grid for molecules.☆50Updated 4 months ago
- ERKALE -- HF/DFT from Hel☆52Updated last month
- Open Source Exascale Quantum Chemistry Software☆30Updated 2 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- ☆30Updated 5 years ago
- Python interface for Q-Chem☆24Updated 3 months ago
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Repository for all summer program related programs☆47Updated 5 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆56Updated last week
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Many-body dispersion library☆59Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A fully autodifferentiable and variational HF☆43Updated 5 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated 3 weeks ago
- Brilliantly Advanced General Electronic-structure Library☆118Updated 9 months ago
- MolSSI Integral Reference Project☆29Updated 4 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- ☆60Updated 6 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 months ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆77Updated 2 years ago
- Geometrical Counter-Poise Correction☆13Updated last year