grimme-lab / xtb4stdaLinks
sTDA-xTB Hamiltonian for ground state
☆23Updated 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…☆51Updated 3 months ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- ☆52Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆65Updated last week
- ORCA Python Interface☆114Updated last week
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆26Updated 2 weeks ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- tmQM dataset files☆63Updated 10 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- ☆36Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- MACE-OFF23 models☆59Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- ☆19Updated last month
- ☆79Updated last year
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 3 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago