jjgoings / McMurchie-Davidson
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
☆81Updated 7 months ago
Alternatives and similar repositories for McMurchie-Davidson:
Users that are interested in McMurchie-Davidson are comparing it to the libraries listed below
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆45Updated 7 months ago
- ☆47Updated last week
- ☆55Updated this week
- Coupled-cluster package written in Python.☆36Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 2 years ago
- ☆42Updated last week
- adcc: Seamlessly connect your program to ADC☆32Updated this week
- Repository for all summer program related programs☆44Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆22Updated 4 months ago
- Many-body dispersion library☆54Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 2 months ago
- ☆51Updated last week
- TREX I/O library☆49Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 6 months ago
- A Wick theorem kernel written in C++ and interfaced with Python☆45Updated 4 months ago
- MRH's research code☆21Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆94Updated 3 months ago
- ☆49Updated last week
- MPI parallelization for PySCF☆33Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Quantum Package : a programming environment for wave function methods☆74Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆32Updated this week
- An example to implement PBC SCF☆13Updated 6 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 3 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last month
- A Python package for wave function-based quantum embedding☆34Updated last week
- Open source stochastic quantum chemistry☆74Updated 2 weeks ago