CrawfordGroup / pyccLinks
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
☆53Updated 3 months ago
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☆83Updated last year
- Coupled-cluster package written in Python.☆46Updated last month
- ☆59Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- TREX I/O library☆61Updated 3 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- A Python package for wave function-based quantum embedding☆35Updated last week
- Reusable DFT Grids for the Masses☆16Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated last month
- I can't believe it's NonAbelian!☆28Updated 2 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆21Updated this week
- Numerical integration grid for molecules.☆50Updated last month
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Many-body dispersion library☆56Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆21Updated 2 weeks ago
- ☆45Updated last week
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Open Orbital Optimizer☆28Updated last month
- ☆11Updated 7 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆36Updated 3 weeks ago
- MRH's research code☆25Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 7 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆71Updated 2 months ago