grimme-lab / xtb4stdaLinks
sTDA-xTB Hamiltonian for ground state
☆20Updated 3 years ago
Alternatives and similar repositories for xtb4stda
Users that are interested in xtb4stda are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆46Updated last month
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆48Updated 3 years ago
- MLP training for molecular systems☆54Updated last week
- ORCA Python Interface☆96Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆113Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆15Updated 2 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 4 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- ☆76Updated 10 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- tmQM dataset files☆57Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆24Updated 2 months ago
- ☆42Updated 2 months ago
- Molecular simulation toolkit☆18Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month
- ☆36Updated last week
- ☆89Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- ☆62Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago