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.☆54Updated 2 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated last month
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- MPI parallelization for PySCF☆34Updated 10 months ago
- Numerical integration grid for molecules.☆50Updated 3 weeks ago
- Python interface for Q-Chem☆23Updated 2 weeks ago
- Repository for all summer program related programs☆46Updated last month
- Open source stochastic quantum chemistry☆76Updated 2 months ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Many-body dispersion library☆56Updated 11 months ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- ☆30Updated 5 years ago
- ERKALE -- HF/DFT from Hel☆51Updated 3 months ago
- Coupled-cluster package written in Python.☆45Updated last month
- ☆59Updated 2 months ago
- Brilliantly Advanced General Electronic-structure Library☆115Updated 5 months ago
- TREX I/O library☆60Updated this week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆71Updated 2 months ago
- ☆45Updated last week
- MolSSI Integral Reference Project☆26Updated 4 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 3 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Finite element methods for electronic structure calculations on small systems☆41Updated 2 months ago