jjgoings / McMurchie-DavidsonLinks
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
☆85Updated 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.☆56Updated this week
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- ☆60Updated 6 months ago
- Coupled-cluster package written in Python.☆46Updated last month
- ☆48Updated last week
- TREX I/O library☆63Updated 3 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 6 months ago
- Open Orbital Optimizer☆33Updated last month
- Many-body dispersion library☆58Updated 2 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆74Updated 3 months ago
- I can't believe it's NonAbelian!☆31Updated last week
- ☆65Updated 7 months ago
- Repository for all summer program related programs☆47Updated 5 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Updated 2 months ago
- Reusable DFT Grids for the Masses☆19Updated 4 months ago
- C++ and Python library for Polarizable Embedding☆22Updated last month
- Hartree-Fock Python☆20Updated 3 years ago
- ☆12Updated 10 months ago
- MRH's research code☆25Updated this week
- Numerical integration grid for molecules.☆50Updated 4 months ago
- ☆44Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 3 years ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago