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[Wavepacket-user] Version 7.2.0 released (18-Jan-2024)
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From: Burkhard S. <bur...@fu...> - 2024-01-24 12:14:05
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<p>Dear friends of the Matlab version of WavePacket,<br>
<br>
this is to announce today's release of version 7.2.0 ([Git hash
value
36a004bb...](<a class="moz-txt-link-freetext" href="https://sourceforge.net/p/wavepacket/matlab/git/ci/36a004bbbe5b9dc24283080d4199592dd0f3bc82/">https://sourceforge.net/p/wavepacket/matlab/git/ci/36a004bbbe5b9dc24283080d4199592dd0f3bc82/</a>))
which provides a number of useful extensions and fixes to our
software package:<br>
<br>
* Added several variants of FSSH, among them the FSSH-2 described
[here](<a class="moz-txt-link-freetext" href="https://doi.org/10.20347/WIAS.PREPRINT.3071">https://doi.org/10.20347/WIAS.PREPRINT.3071</a>)<br>
* Added a variant of SSSH with a different hop criterion<br>
* Added a variant of QTSH with a different equation of motion<br>
* Added the trapezoidal rule for propagating the electronic
amplitudes<br>
* Added several potential energy models: mainly linear vibronic
coupling with conical intersections<br>
* For momentum re-scaling, simply use the norm of the NAC vectors<br>
* Fixed initial conditions for the splitting schemes<br>
* Improved bookkeeping of sub-steps in short time propagators<br>
* Minor changes of a few initial wave functions<br>
<br>
Best regards from Berlin/Germany<br>
Burkhard<br>
</p>
<pre class="moz-signature" cols="72">--
*----------------------------+--------------------------------------*
| PD Dr. Burkhard Schmidt | Email: <a class="moz-txt-link-abbreviated" href="mailto:bur...@fu...">bur...@fu...</a> |
| Freie Universitaet Berlin | Web site: <a class="moz-txt-link-freetext" href="https://www.qcmd.info">https://www.qcmd.info</a> |
*----------------------------+--------------------------------------*
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