teixeirafilipe / vibAnalysisLinks
Tools for performing vibrational analysis on molecular systems.
☆18Updated 2 years ago
Alternatives and similar repositories for vibAnalysis
Users that are interested in vibAnalysis are comparing it to the libraries listed below
Sorting:
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Updated 11 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated last year
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- ☆19Updated 7 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- 2017-09-26 Linux source.☆20Updated 4 years ago
- ☆15Updated 3 months ago
- quantum chemistry common driver and databases☆16Updated 3 years ago
- ☆21Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- Official Repository of the Optados code☆24Updated 2 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Updated 3 years ago
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- Quasiclassical and classical dynamics with Gaussian☆13Updated 4 years ago
- ☆15Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Python program for aggregation and reaction☆23Updated last year
- A Computational Chemistry DataBase☆45Updated 4 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago