molecular_qm_gaussian
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Molecular QM Gaussian

Version: v0.0.7

Author(s): Wolfgang Wenzel, Phillip Dullinger

SimStack molecular quantum mechanics Gaussian 16 electronic structure

SimStack node for Gaussian 16 calculations, with input generation, execution through a configured Gaussian installation, and output parsing.

Source:
https://github.com/simstack/molecular_qm_gaussian

README.md

molecular_qm_gaussian

Gaussian 16 node for the Simstack framework.

Install from this repository:

```bash

uv pip install .

```

The gaussian node writes gaussian.com, runs g16 from

[<resource>.program.gaussian] in config.toml, and parses gaussian.log.

Gaussian itself is licensed and is not shipped with this package.