dylan-jayatilaka / tonto
for Quantum Crystallography
☆26Updated this week
Alternatives and similar repositories for tonto
Users that are interested in tonto are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 11 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Tight Binding Machine Learning Toolkit☆38Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆31Updated last month
- An API for the Polarizable Continuum Model☆33Updated last year
- Gauge-including magnetically induced currents.☆28Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 3 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.☆53Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- ☆31Updated 4 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Many-body dispersion library☆54Updated 7 months ago
- Tracking citations of atomistic simulation engines☆20Updated 3 weeks ago
- Geometrical Counter-Poise Correction☆11Updated 5 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- ☆20Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated last month
- Learning Machine Learning☆14Updated last year
- Computational Chemistry Input Generator☆44Updated 5 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 7 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year