[DFTB-Plus-User] charge density difference calculation

simin pahlavi simin.pahlavi at gmail.com
Wed Jan 1 19:55:05 CET 2020


Dear DFTB+ users,
I have a practical question and I appreciate any help.
I am studying absorption of a molecule on surface and I am interested to see
how wave function or charge density is changed compare to the condition
where there is no surface. It means I should calculate once the charge
density of isolated molecule and once when the molecule is adsorbed on the
surface,and then subtract them. Does anybody knows if we can do this with
waveplot or any other tools n dftb+.
Thanks in advance,
Simin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200101/e240b848/attachment.html>


More information about the DFTB-Plus-User mailing list