JFurness1 / EnergyLeveller
A python script to plot an energy level diagram from an input file.
☆27Updated 4 years ago
Alternatives and similar repositories for EnergyLeveller:
Users that are interested in EnergyLeveller are comparing it to the libraries listed below
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated last week
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 2 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆21Updated 6 months ago
- ☆28Updated last year
- Python program for aggregation and reaction☆21Updated 4 months ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- Python tool to manipulate Gaussian cube files☆41Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 2 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 4 months ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆27Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆71Updated 3 weeks ago
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated last month
- Quantum to Molecular Mechanics (Q2MM)☆24Updated this week