a unified interface for molecular harmonic vibrational frequency calculations
☆33May 15, 2026Updated last month
Alternatives and similar repositories for UniMoVib
Users that are interested in UniMoVib are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- ☆30Jul 15, 2025Updated 11 months ago
- DMRG and DMRGSCF☆15Mar 8, 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.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆41May 26, 2026Updated 3 weeks ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆53Oct 15, 2025Updated 8 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Modular computation tool chain library☆23Updated this week
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 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.
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated last week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last week
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 4 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- 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.
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 8 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆60Jul 17, 2025Updated 11 months ago
- ☆19Jul 25, 2022Updated 3 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆114Nov 4, 2025Updated 7 months ago
- Molecular structure optimizer☆130May 26, 2026Updated 3 weeks ago
- Tutorial material for hands-on sessions (work in progress)☆28Jun 12, 2021Updated 5 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Computational Chemistry Input Generator☆51Jun 11, 2026Updated last week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Brilliantly Advanced General Electronic-structure Library☆121Mar 31, 2025Updated last year
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆101Jul 24, 2021Updated 4 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Repository for all summer program related programs☆48May 6, 2026Updated last month
- ☆32May 27, 2020Updated 6 years ago