dipole correction

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apple · #1 Post by **apple** » Mon Mar 19, 2012 9:46 pm

hi,
I have a question about the dipole correction in vasp. While I understand that the correction is essential for polar slabs (surfaces), should it be used when dealing with polar molecules adsorbed on such surfaces? Is this correction going to change how polar molecules adsorb on the polar surfaces by, let's say, reorienting the molecules in a unphysical way, etc?
Thanks.

yasin · #2 Post by **yasin** » Sat Mar 24, 2012 3:08 pm

Yes. Read this paper: J Chem Phys. 128. 244704 (2008)

apple · #3 Post by **apple** » Sun Mar 25, 2012 6:58 pm

Thanks. I will definitely check it out!