radi0sus / orca_uv
Plots absorption spectra from from ORCA output files
☆19Updated 7 months ago
Alternatives and similar repositories for orca_uv:
Users that are interested in orca_uv are comparing it to the libraries listed below
- Plots IR spectra from from ORCA output files☆19Updated 7 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- An ecosystem for digital reticular chemistry☆48Updated 7 months ago
- Extended conductor-like polarizable continuum solvation model☆19Updated last month
- ☆22Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- An Integrated VMD Graphical User Interface for Molecular Packing☆20Updated 4 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- ☆27Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- ☆20Updated this week
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago
- A lightweight script to make vector images of molecules☆12Updated 9 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆51Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- ☆58Updated last month
- ☆14Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆10Updated 3 years ago
- ☆13Updated 8 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated 11 months ago