[DFTB-Plus-User] Restarting Second Derivatives

Amritpal ghumman amritpalghumman at gmail.com
Mon Feb 6 17:53:01 CET 2023


Hi

Is it possible to restart second derivative calculations?

Could you please also share some sample input file for the calculation
second derivatives, and modes in which some of the atoms are fixed and
other are free?

With Best Regards
Amritpal Singh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20230206/b1cb45c5/attachment.htm>


More information about the DFTB-Plus-User mailing list