LCPQ / quantum_packageLinks
Set of quantum chemistry programs and libraries
☆44Updated 4 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.☆49Updated 8 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last week
- MolSSI Integral Reference Project☆25Updated 4 years ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated 3 weeks ago
- Many-body dispersion library☆55Updated 8 months ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- This is a mirror. Please check our main website on gitlab.☆29Updated last month
- Open source stochastic quantum chemistry☆76Updated 2 months ago
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- ☆58Updated last week
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆23Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆26Updated 2 weeks ago
- ☆44Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Updated 8 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Finite element methods for electronic structure calculations on small systems☆39Updated last week
- Quantum Package : a programming environment for wave function methods☆74Updated this week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated last month
- ERKALE -- HF/DFT from Hel☆50Updated 2 weeks ago
- adcc: Seamlessly connect your program to ADC☆36Updated this week
- MPI parallelization for PySCF☆34Updated 7 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 3 weeks ago
- Library first implementation of the D3 dispersion correction☆66Updated last month
- Computational Chemistry Input Generator☆47Updated 7 months ago
- Reusable DFT Grids for the Masses☆16Updated last year