sunqm / pyscf
Python module for quantum chemistry
☆68Updated last week
Related projects: ⓘ
- ☆48Updated last week
- ☆50Updated this week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆69Updated 2 years ago
- Files for QMC Workshop 2021☆54Updated 2 years ago
- Quantum dynamics package based on tensor network states☆51Updated 3 weeks ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆148Updated 5 months ago
- general GTO integrals for quantum chemistry☆203Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆78Updated 3 months ago
- ☆43Updated this week
- Python library for real space quantum Monte Carlo☆81Updated last week
- PySCF with auto-differentiation☆63Updated last week
- Efficient parallel quantum chemistry DMRG in MPO formalism☆64Updated last week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆80Updated last year
- A Wick theorem kernel written in C++ and interfaced with Python☆36Updated this week
- ☆42Updated 3 weeks ago
- Quantum computational chemistry based on TensorCircuit☆63Updated 8 months ago
- OpenFermion plugin to interface with the electronic structure package PySCF.☆105Updated last year
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆65Updated 3 years ago
- Combining Psi4 and Numpy for education and development.☆333Updated 8 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆140Updated this week
- A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.☆106Updated this week
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆37Updated 3 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆163Updated this week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆64Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆94Updated last month
- MPI parallelization for PySCF☆33Updated 3 months ago
- ☆48Updated this week
- A Schema for Quantum Chemistry☆94Updated last year
- Python Based Auxiliary-Field Quantum Monte Carlo☆26Updated 9 months ago
- 🎉 Simple restricted Hartree-Fock code in Python☆35Updated 5 years ago