radi0sus / orca_uvLinks
Plots absorption spectra from from ORCA output files
☆19Updated last year
Alternatives and similar repositories for orca_uv
Users that are interested in orca_uv are comparing it to the libraries listed below
Sorting:
- Extended conductor-like polarizable continuum solvation model☆20Updated 6 months ago
- Plots IR spectra from from ORCA output files☆22Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- ☆14Updated last year
- ☆21Updated this week
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 weeks ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- ☆26Updated this week
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated last month
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Computational chemistry with free and open source software☆17Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- SAPT energy calculator built using MDAnalysis and Psi4☆15Updated 4 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- The core of the SEAMM environment and graphical interface.☆14Updated 2 weeks ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 8 months ago
- ☆61Updated 3 months ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago