CrawfordGroup / pyccLinks
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
☆56Updated this week
Alternatives and similar repositories for pycc
Users that are interested in pycc are comparing it to the libraries listed below
Sorting:
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- ☆60Updated 6 months ago
- Coupled-cluster package written in Python.☆46Updated last month
- TREX I/O library☆63Updated 3 weeks ago
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- ☆48Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Reusable DFT Grids for the Masses☆19Updated 4 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆74Updated 3 months ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- I can't believe it's NonAbelian!☆31Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 6 months ago
- Open Orbital Optimizer☆33Updated last month
- Numerical integration grid for molecules.☆50Updated 4 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- ☆12Updated 10 months ago
- Many-body dispersion library☆58Updated 2 months ago
- Hartree-Fock Python☆20Updated 3 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- MRH's research code☆25Updated this week
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 3 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated last month