Glossary #

Glossary of Computational Chemistry Terms #

A #

ASE #

Atomic Simulation Environment. Python library used for structure handling.

I #

Image #

In NEB context, a replica of the system along reaction path.

J #

Jinja2 #

Template engine used by pychum for input file generation.

N #

NEB #

Nudged Elastic Band. Method for finding minimum energy path.

O #

ORCA #

Quantum chemistry software package. pychum generates ORCA input files.

P #

PEP 723 #

Python Enhancement Proposal for inline script metadata.

T #

TOML #

Tom’s Obvious, Minimal Language. Used by pychum for configuration files.