Alternatives and similar repositories for tad-dftd3

Users that are interested in tad-dftd3 are comparing it to the libraries listed below

• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago
• berquist / chargemol
  2017-09-26 Linux source.
  ☆14Updated 3 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 3 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆40Updated this week
• jmsolano / denstoolkit
  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
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆23Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆35Updated 5 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 6 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 4 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• grimme-lab / std2
  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
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆16Updated last year
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆22Updated 7 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 10 months ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆36Updated 3 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 5 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 10 months ago
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆14Updated 6 months ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆23Updated 2 weeks ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• JunboLu / CP2K_kit
  ☆15Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated this week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆18Updated 4 years ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆29Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 5 years ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago