teixeirafilipe / vibAnalysisView external linksLinks
Tools for performing vibrational analysis on molecular systems.
☆18Sep 15, 2023Updated 2 years ago
Alternatives and similar repositories for vibAnalysis
Users that are interested in vibAnalysis are comparing it to the libraries listed below
Sorting:
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated 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
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Sep 24, 2025Updated 4 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Apr 18, 2023Updated 2 years ago
- Gauge-including magnetically induced currents.☆31Dec 7, 2023Updated 2 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Fast continuum solvation based on domain decomposition☆26Nov 5, 2025Updated 3 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- python wrapper for fdmnes data input/output☆14Mar 11, 2021Updated 4 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- ☆12Oct 9, 2025Updated 4 months ago
- Install script collection for open-source software☆14Oct 2, 2025Updated 4 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Apr 27, 2025Updated 9 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- ☆15Oct 9, 2025Updated 4 months ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆15Jan 23, 2026Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- The core of the SEAMM environment and graphical interface.☆14Oct 22, 2025Updated 3 months ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆80Jan 22, 2026Updated 3 weeks ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- ☆12Aug 15, 2023Updated 2 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Oct 21, 2024Updated last year
- ☆11Aug 27, 2024Updated last year
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago