[DFTB-Plus-User] Trustworthy of the energy minimization

한대호 hdhwin77 at ajou.ac.kr
Tue Jan 10 12:38:32 CET 2017


I just started to use DFTB+ program, and I thought that It'd better perform
some simple calculation for the test.

So, I tried to do energy minimization of water(H2O) molecule as the
following example.


Then I get the minimized energy of water molecule: -4.0590812857 H

This value is similar to -4.0779379339 H in the example.

However, the known experimental value of the electronic ground state energy
of water molecule is -76.481 H.


I know that the example input is not for the advanced-level calculation,
but the discrepancy so large.

How can I get more accurate minimized energy for water molecule?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170110/68ef5cd3/attachment.html>

More information about the DFTB-Plus-User mailing list