NWChem Documentation
☆45Sep 11, 2026Updated last month
Alternatives and similar repositories for nwchem-wiki
Users that are interested in nwchem-wiki are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- NWChem: Open Source High-Performance Computational Chemistry☆628Oct 8, 2026Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆34Jul 10, 2022Updated 4 years ago
- ☆18Oct 10, 2025Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Jan 26, 2024Updated 2 years ago
- A simple Hartree-Fock implementation in Julia☆14Nov 3, 2019Updated 6 years 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.
- Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.☆12Sep 24, 2026Updated 3 weeks ago
- Let's benchmark quantum chemistry packages!☆23Nov 3, 2020Updated 5 years ago
- ECCE, the Extensible Computational Chemistry Environment: build molecules, set up and run NWChem, Gaussian, ORCA and MOPAC calculations o…☆11Updated this week
- Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena☆10Jul 17, 2026Updated 3 months ago
- Ab Initio Energies☆10Aug 3, 2026Updated 2 months ago
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- ☆11Jan 12, 2015Updated 11 years ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 6 months ago
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- ☆61Updated this week
- This is obsolete. Use this:☆21Aug 6, 2016Updated 10 years ago
- Automated DFT Input File Generator using wxDragon☆16Sep 21, 2023Updated 3 years ago
- ☆38Jan 31, 2024Updated 2 years ago
- CP2K binaries for 32/64 bit Windows☆31Jan 12, 2026Updated 9 months ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- Python input file generators for Avogadro 2☆16Sep 23, 2026Updated 3 weeks ago
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆20Jan 2, 2024Updated 2 years 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.
- A class for conversion between zmatrices and cartesian coordinates☆36May 5, 2020Updated 6 years ago
- Solving the Travelling Salesman Problem, with applying the hard constraints using the QAutoencoder☆11May 11, 2022Updated 4 years ago
- ☆15Sep 4, 2023Updated 3 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 3 years ago
- ☆17May 29, 2024Updated 2 years ago
- CTF workshop deep learning tutorial and hackathon☆13Feb 16, 2023Updated 3 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- Rules and information for the 2021 unitaryHACK hackathon.☆16Feb 16, 2023Updated 3 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.
- ☆10Sep 27, 2024Updated 2 years ago
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated last year
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆49Jun 26, 2025Updated last year
- Open source graphical interface to various DFT/Quantum chemistry codes☆18Dec 8, 2022Updated 3 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago