Python interface for Q-Chem
☆24Oct 30, 2026Updated this week
Alternatives and similar repositories for PyQchem
Users that are interested in PyQchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Point symmetry analysis tool for theoretical chemistry objects☆22Aug 4, 2026Updated 2 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 4 years ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 7 months ago
- C++ and Python library for Polarizable Embedding☆24Apr 27, 2026Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆18Jul 9, 2026Updated 3 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Molcas wavefunction assistent☆13Jul 2, 2021Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆42Updated this week
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆43Oct 26, 2026Updated last week
- ☆55Sep 12, 2024Updated 2 years ago
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- Real-time TDDFT for Quantum-Espresso☆26Aug 31, 2026Updated 2 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- ☆15May 19, 2023Updated 3 years ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated last month
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- Python Library for Automating Molecular Simulations☆95Updated this week
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆33Sep 17, 2026Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Open Computational Chemistry in C++☆36Updated this week
- Quantum chemical simulation in Julia☆10Aug 15, 2020Updated 6 years ago
- A high-performance tensor computation framework for the quantum physics community☆26Sep 6, 2021Updated 5 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- ☆12Dec 10, 2010Updated 15 years ago