r2compchem / benchmark-qmLinks
Let's benchmark quantum chemistry packages!
☆22Updated 5 years ago
Alternatives and similar repositories for benchmark-qm
Users that are interested in benchmark-qm are comparing it to the libraries listed below
Sorting:
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- A Framework for Database Accelerated Quantum Chemistry☆11Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…