GQCG / GQCPLinks
The Ghent Quantum Chemistry Package for electronic structure calculations
☆36Updated 2 months ago
Alternatives and similar repositories for GQCP
Users that are interested in GQCP are comparing it to the libraries listed below
Sorting:
- ☆58Updated 2 weeks ago
- Reusable DFT Grids for the Masses☆16Updated last year
- MPI parallelization for PySCF☆34Updated 8 months ago
- Finite element methods for electronic structure calculations on small systems☆39Updated 3 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- A modern C++ library for high-performance configuration interaction methods☆16Updated last week
- Coupled-cluster package written in Python.☆41Updated last month
- ☆16Updated last week
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆35Updated last month
- This is a mirror. Please check our main website on gitlab.☆29Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated 2 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- A Python package for wave function-based quantum embedding☆34Updated last week
- Automatic equation of motion coupled cluster generator☆16Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 weeks ago
- optking: A molecular geometry optimization program☆23Updated 5 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆27Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Mathematica modules for electronic structure calculations☆34Updated last year
- Numerical integration grid for molecules.☆50Updated 9 months ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆62Updated 11 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆37Updated 6 years ago
- TREX I/O library☆54Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last month
- Automatic MR based on PySCF☆14Updated last month