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:
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- ORCA Python Interface☆105Updated 3 weeks ago
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- Automated calculation of cavity in molecular cages