radi0sus / orca_uv
Plots absorption spectra from from ORCA output files
☆17Updated last month
Related projects ⓘ
Alternatives and complementary repositories for orca_uv
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last month
- ☆26Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- ☆14Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- ☆18Updated last week
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- ☆19Updated last year
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- ☆24Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- OpenMM plugin for simulating electrochemical systems☆15Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- python scripts useful to users of computational chemistry software☆39Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- A Python script for rendering cube files generated by Psi4☆16Updated 4 months ago
- A Python package to compute and analyze transport properties.☆10Updated 3 months ago
- Python script for command-line manipulation of molecules☆22Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- A lightweight script to make vector images of molecules☆11Updated 4 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month