sunqm / pyscfLinks
Python module for quantum chemistry
☆76Updated this week
Alternatives and similar repositories for pyscf
Users that are interested in pyscf are comparing it to the libraries listed below
Sorting:
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 6 months ago
- Python library for real space quantum Monte Carlo☆99Updated 2 weeks ago
- ☆55Updated last year
- Quantum dynamics package based on tensor network states☆67Updated last month
- Efficient parallel quantum chemistry DMRG in MPO formalism☆99Updated 2 weeks ago
- general GTO integrals for quantum chemistry☆244Updated 2 months ago
- Files for QMC Workshop 2021☆60Updated 4 years ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆158Updated 3 weeks ago
- ☆33Updated last year
- Quantum computational chemistry based on TensorCircuit☆71Updated 7 months ago
- PySCF with auto-differentiation☆93Updated last week
- ☆24Updated this week
- ☆60Updated 7 months ago
- ☆53Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Updated last month
- A Wick theorem kernel written in C++ and interfaced with Python☆49Updated last year
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Updated 11 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- ☆55Updated last month
- PySCF website and documentation☆38Updated this week
- Quantum Chemistry course resources available on github and other platforms☆53Updated 2 years ago
- A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.☆135Updated last month
- ☆66Updated 7 months ago
- ☆48Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Quantum Package : a programming environment for wave function methods☆78Updated last week
- 🎉 Simple restricted Hartree-Fock code in Python☆37Updated 7 years ago
- Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.☆35Updated 2 years ago
- ☆45Updated last year