jjgoings / McMurchie-DavidsonLinks
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
☆84Updated last year
Alternatives and similar repositories for McMurchie-Davidson
Users that are interested in McMurchie-Davidson are comparing it to the libraries listed below
Sorting:
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 2 weeks ago
- adcc: Seamlessly connect your program to ADC☆38Updated 2 months ago
- ☆60Updated 5 months ago
- ☆48Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 4 months ago
- Coupled-cluster package written in Python.☆46Updated 2 weeks ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 9 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- TREX I/O library☆61Updated 2 months ago
- Many-body dispersion library☆56Updated last month
- ☆60Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 weeks ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆39Updated 6 years ago
- Repository for all summer program related programs☆47Updated 3 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- Hartree-Fock Python☆20Updated 2 years ago
- A Python package for wave function-based quantum embedding☆37Updated last week
- ☆40Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆26Updated last week
- Numerical integration grid for molecules.☆50Updated 3 months ago
- C++ and Python library for Polarizable Embedding☆22Updated last week
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Open Orbital Optimizer☆31Updated last week
- I can't believe it's NonAbelian!☆30Updated 4 months ago
- Reusable DFT Grids for the Masses☆19Updated 2 months ago
- ☆12Updated 9 months ago
- MPI parallelization for PySCF☆34Updated last year
- MRH's research code☆25Updated 2 weeks ago