[ase-users] Development proposal

[Jose Gamez]

Dear ASE developers,

 

Firstly, I would like to thank you for the great work that you’ve done with
ASE. I find I a great tool that I find extremely useful in my work. Indeed,
I have incorporated it extensively into my daily work, which is also the
reason of my consequence. 

 

In my case, I work extensively with TURBOMOLE and I have extended some of
the functionalities of the TM wrapper in ASE:

*	Updated the list of supported DFT functionals (as of TURBOMOLE v7.5)
*	Added support of Grimme’s dispersion corrections
*	Added support for TURBOMOLE paralellisation
*	TM Optimiser can now optimize transition states.

 

If these features are of interest to be part of the official release of ASE,
feel free to contact me to see how to merge them.

 

Cheers,

 

José

 

Freundliche Grüße / Best regards,

 

Jose Gamez

 

DRD2 Digital R&D II

 




 

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