ASH: Documentation


ASH is a Python-based computational chemistry and multiscale modelling program designed for ultimate flexibility. This works by separating the Hamiltonians (of the QM or MM programs) from the typical jobtypes of computational chemistry (optimization, frequencies, MD, scans etc.). The program is open-source and the code is available on Github

The program allows for convenient ways of doing single-point calculations, geometry optimizations, surface scans, nudged elastic band optimizations, molecular dynamics and numerical frequencies using any MM or QM method in a program for which there is an interface. MM and QM objects are easily combined into QM/MM objects. ASH is a great solution for automating workflows and performing multi-scale and multi-theory calculations. Interfaces are available to various popular QM codes, such as ORCA, xTB, CP2K, Psi4, PySCF, Dalton, MRCC, CFour, MNDO, Terachem, QUICK, Gaussian, NWChem. Reaction profiles and saddlepoint optimizations can be performed using the nudged elastic band method (NEB).

The program is developed in the research group of Dr. Ragnar Bjornsson in the CoMX group , of the Laboratory for Chemistry and Biology of Metals, at the CEA in Grenoble, France.

Curious? Try it out in a Google Colab notebook: ASH in Google Colab





This is ASH version 0.9. Use at your own risk!

Indices and tables