Plots IR spectra from from ORCA output files
☆22Oct 2, 2024Updated last year
Alternatives and similar repositories for orca_ir
Users that are interested in orca_ir are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Plots absorption spectra from from ORCA output files☆20Oct 2, 2024Updated last year
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆37Feb 22, 2024Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 8 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Qt MongoDB desktop cheminformatics application - this project is no longer active☆16Jul 2, 2015Updated 10 years ago
- ORCA Python Interface☆147Apr 7, 2026Updated last week
- Baseline correction, smoothing, processing and plotting of Raman spectra☆29May 18, 2024Updated last year
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 5 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 8 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 6 months ago
- ☆78Dec 15, 2025Updated 4 months ago
- ☆26Feb 23, 2026Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆21Sep 24, 2025Updated 6 months ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A backend web service provides NMR/IR/MS processing for jcamp/RAW/mzML files.☆16Apr 7, 2026Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆133Aug 12, 2025Updated 8 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- Computational chemistry with free and open source software☆19Feb 2, 2022Updated 4 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆34Apr 7, 2026Updated last week
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 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.☆59Jul 17, 2025Updated 8 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆118Updated this week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Apr 8, 2026Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 6 months ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 2 months ago
- ☆22Dec 1, 2025Updated 4 months ago