grimme-lab / xtbiffLinks
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
☆11Updated 4 years ago
Alternatives and similar repositories for xtbiff
Users that are interested in xtbiff are comparing it to the libraries listed below
Sorting:
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago
- A collection of tools for the help with Gaussian 16.☆34Updated 6 years ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- ☆30Updated 3 years ago
- ☆46Updated 5 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- ☆36Updated 3 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆65Updated last week
- A lightweight script to make vector images of molecules☆14Updated 3 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…☆51Updated 3 months ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆15Updated 2 weeks ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆41Updated 5 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated 3 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- 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
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆23Updated 6 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Updated 3 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- An interface program between Gaussian and CFour.☆13Updated 2 years ago
- A build recipe for Multiwfn on MacOS☆40Updated 3 weeks ago
- Extended conductor-like polarizable continuum solvation model☆23Updated 10 months ago