GEN2-xTB Implementation/addition

[mdsimula...@gmail.com]

Hello,

Is there any plans to add GEN2-xTB to CP2K?

https://pubs.acs.org/doi/10.1021/acs.jctc.8b01176

Thanks,

Joe

[Anna Hehn]

Dear Joe,

others already asked if there are plans to add GFN2-xTB in CP2K, referring to own intentions to go for the implementation. 

I am not up to date with the current status, but if you would also like to implement GFN2-xTB, I can give you the contact details so that you can get in touch and communicate.

Best regards,

Anna

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/053e558f-df55-41dd-b504-6d186d6ea65bn%40googlegroups.com.

[Vyacheslav Bryantsev]

Dear CP2K Developers,

It is not clear to me if GEN2-xTB is implemented in CP2K.

Would you please clarify?

The CP2K 2020 paper 

https://aip.scitation.org/doi/10.1063/5.0007045

suggest it was implemented, but I do not find information in the Manual how to setup such calculations.

Thank you,

Slava

[Jürg Hutter]

Hi

CP2K includes the GFN-xTB method:

Grimme, S.; Bannwarth, C.; Shushkov, P. A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1 – 86). J. Chem. Theory Comput. 2017, 13, 1989– 2009, DOI: 10.1021/acs.jctc.7b00118

GFN2-xTB is not implemented:

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Christoph Bannwarth*, Sebastian Ehlert, and Stefan Grimme*
J. Chem. Theory Comput. 2019, 15, 3, 1652–1671
https://doi.org/10.1021/acs.jctc.8b01176

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Vyacheslav Bryantsev <vyacheslav...@gmail.com>
Sent: Wednesday, February 15, 2023 9:27 PM
To: cp2k
Subject: Re: [CP2K:18450] GEN2-xTB Implementation/addition

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/053e558f-df55-41dd-b504-6d186d6ea65bn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/053e558f-df55-41dd-b504-6d186d6ea65bn%40googlegroups.com?utm_medium=email&utm_source=footer>.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1edf26ef-28a9-41b5-85d2-8831f25d87e2n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1edf26ef-28a9-41b5-85d2-8831f25d87e2n%40googlegroups.com?utm_medium=email&utm_source=footer>.