Plots IR spectra from from ORCA output files
☆23May 9, 2026Updated 5 months ago
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☆21May 10, 2026Updated 5 months ago
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cos…☆11Updated this week
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆39May 17, 2026Updated 5 months ago
- DFTB+ recipes☆11May 27, 2026Updated 5 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 7 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆36Oct 29, 2026Updated last week
- Massively Accelerated Learning of Operators for Quantum-transport☆27Oct 12, 2026Updated 3 weeks ago
- Machine learning-based correction for computed NMR chemical shifts☆12Mar 29, 2024Updated 2 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆27Apr 27, 2025Updated last year
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆35Oct 21, 2024Updated 2 years ago
- ORCA Python Interface☆197Updated this week
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 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.
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆65Jul 17, 2025Updated last year
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆63Oct 22, 2026Updated 2 weeks ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆12Oct 27, 2026Updated last week
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆97Sep 15, 2022Updated 4 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- FIRECODE: a computational chemistry workflow driver and modular hub☆23Aug 19, 2026Updated 2 months ago
- Deep Learning models to predict molecular formula or SMILES molecular identifier from GCMS spectra☆11Jun 27, 2017Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 4 years ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 4 years ago
- Predicting molecular structure from Infrared (IR) Spectra☆33Jun 6, 2024Updated 2 years ago
- Baseline correction, smoothing, processing and plotting of Raman spectra☆29May 1, 2026Updated 6 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Qt MongoDB desktop cheminformatics application - this project is no longer active☆17Jul 2, 2015Updated 11 years ago
- HERMESHD is a discontinuous Galerkin 3D fluctuating hydrodynamics code for nanoscale fluid simulation☆12Jul 1, 2021Updated 5 years ago
- Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy☆11Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- GAMESS wrapper for Python☆50Nov 14, 2025Updated 11 months ago
- collection of different reaction databases☆12Dec 26, 2025Updated 10 months ago
- Folder synchroniser: Automatically copies updated files from source folder to destination folder for backup purposes. Provides also autom…☆17Jan 5, 2026Updated 10 months ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆18Oct 11, 2026Updated 3 weeks ago
- The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.☆18Updated this week
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated last year
- A backend web service provides NMR/IR/MS processing for jcamp/RAW/mzML files.☆16Updated this week