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version 1.0

created by Benjamin G. Levine Stony Brook University

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

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

10.1021/acs.jctc.0c00575

See LICENSE file

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.
• Interface to OpenMolcas
• 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.

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

pySpawn is developed and maintained primarily by Benjamin G. Levine, [email protected].