blevine37 / pySpawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

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pySpawn17

version 1.0

created by Benjamin G. Levine Michigan State University

A trim but extensible full multiple spawning software package, written in python and distributed under the MIT License.

Citation

If you use this code, we ask that you cite the paper at the follows DOI:

10.1021/acs.jctc.0c00575

License

See LICENSE file

Features

This is an ab initio multiple spawning code written in python. It is designed to be rather minimalistic, but easily extensible. Right now, it has the following features:

• Runs in the adiabatic representation with derivative couplings computed via NPI.
• Interface to (a development version of) TeraChem via the tcpb interface.
• An analysis module for processing of simulation data.

This code is currently under development. Example jobs are provided. Documentation is present, but a work in progress. DGAS is being implemented. A release is forthcoming after these issues are addressed and the code is more rigorously tested.

Interfaces

At present only an interface for (a development version of) TeraChem is provided, but pySpawn is designed to be readily interfaced with other codes.

Contact

pySpawn is developed and maintained primarily by Benjamin G. Levine, [e-mail].