## Acknowledgments

The very first MCTDH program was written by Uwe Manthe as part of his PhD work in Heidelberg. This was put together as the Heidelberg MCTDH Package by Graham Worth, Hans-Dieter Meyer, Andreas Jäckle and Michael Beck. Over the years several graduate students, post-docs and visitors made contributions to the MCTDH package. In chronological order:

M. Ehara, M.-C. Heitz, A. Raab, S. Wefing, S. Sukiasyan, C. Cattarius, F. Gatti, F. Otto, M. Nest, A. Markmann, M. R. Brill, O. Vendrell, M. Schröder, D. Pelaez-Ruiz and Phillip S. Thomas.

The first version of the G-MCTDH code was written by Irene Burghardt and Graham Worth

The update to the Quantics Package was written mostly by Graham Worth, Kousik Giri and Gareth Richings.

Other contributers to Quantics are: Irene Burghardt, Benjamin Lasorne, Tom Penfold, Simon Neville, Jon Smale, Christopher Robertson, Eryn Spinlove, João Pedro Malhado, Terry Frankcombe.

We are very, very grateful to all of them!

## Citation

When citing the QUANTICS package in the literature, the following citation should be used:

G. A. Worth, K. Giri, G. W. Richings, I. Burghardt, M. H. Beck, A. Jäckle, and H.-D. Meyer. The QUANTICS Package, Version 2.0, (2020), University College London, London, U.K.

A comprehensive description of the main code features and methods incorporated in the program is in the following reviews which should be cited as well:

- G. A. Worth,
Quantics: A General Purpose Package for Quantum Molecular Dynamics Simulations,
*Comp. Phys. Comm.***248**: 107040 (2020). - M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer. The
multiconfiguration time-dependent Hartree (MCTDH) method: A highly
efficient algorithm for propagating wavepackets.
*Phys. Rep.***324**:1 (2000).

If the MCTDH method is used, the original paper on the MCTDH algorithm is:

- H.-D. Meyer, U. Manthe, and L. S. Cederbaum. The multi-configurational
time-dependent Hartree approach.
*Chem. Phys. Lett.***165**: 73 (1990).

If the G-MCTDH method is used, the original paper on the algorithm is:

- I. Burghardt, I, H.-D. Meyer, and L. S. Cederbaum. Approaches to the approximate treatment of
complex molecular systems by the multiconfiguration time-dependent Hartree method.
*J. Chem. Phys.***115**: 2927 (1999).

If the DD-vMCG direct dynamics method is used, the original paper is:

- G. A. Worth, M. A. Robb, and I. Burghardt.
Non-adiabatic Direct Dynamics using Variational Gaussian
Wavepackets: The X / A Manifold of the Butatriene Cation.
*Farad. Discuss.***127**: 307 (2004).

If the DD-GB direct dynamics method is used, the original papers are:

- G. W. Richings and S. Habershon.
Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces.
*Chem. Phys. Lett.***683**: 228 (2017).

- G. W. Richings and S. Habershon.
Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and
Machine-Learned Potential Energy Surfaces.
*J. Chem. Theory. Comput.***13**: 4012 (2017).

A book and further review articles on the methods are:

- H.-D. Meyer, F. Gatti, and G. A. Worth, Eds., Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Wiley-VCH, Weinheim, 2009.
- H.-D. Meyer and G. A. Worth, Quantum molecular dynamics: Propagating
wavepackets and density operators using the multiconfiguration
time-dependent Hartree (MCTDH) method.
*Theor. Chem. Acc.***109**: 251 (2003). - G. A. Worth, H.-D. Meyer, H. Koppel, L. S. Cederbaum, and I. Burghardt.
Using the MCTDH wavepacket propagation method to describe multimode
nonadiabatic dynamics.
*Int. Rev. Phys. Chem.***27**: 569 (2008). - G. W. Richings, I. Polyak, K. E. Spinlove, G. A. Worth, I. Burghardt, and B. Lasorne, B.
Quantum Dynamics Simulations using Gaussian Wavepackets: The vMCG Method.
*Int. Rev. Phys. Chem.***34**: 269 (2015).

## Copyright

The software in the Quantics package is copyright

© 1996 -- 2015 Graham A. Worth, Kousik Giri, Gareth W. Richings, Irene Burghardt, Michael H. Beck, Andreas Jäckle, and Hans-Dieter Meyer.

Permission is granted to use and copy this software and its documentation. Further distribution requires the agreement of the authors. Permission to modify the software is granted. The authors would welcome if additions and bug fixes are made available to them for inclusion in future releases of the package.

This software is provided ``as-is'' and without warranty of any kind.