zorkzou / UniMoVibLinks
a unified interface for molecular harmonic vibrational frequency calculations
☆31Updated 3 weeks ago
Alternatives and similar repositories for UniMoVib
Users that are interested in UniMoVib are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆40Updated this week
- Tracking citations of atomistic simulation engines☆23Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆36Updated 3 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- Computational Chemistry Input Generator☆48Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 3 months ago
- Let's benchmark quantum chemistry packages!☆21Updated 4 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆22Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated last week
- ☆30Updated 5 years ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- Basis set optimization library for quantum chemistry☆35Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 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.☆56Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year