Dear Siesta users, I am calculating vibrational frequencies with the vibrator package. The system consists of a titanium oxide surface adsorbing an acid. I first did geometry optimization with slabdipolecorrection and a certain k-grid. Then I want to calculate the vibrational frequencies of the acid:
a) When applying the fcbuilld, I noticed that both slabdipolecorrection and k-grid is not taken into account. Is it necessary to add both parameters to calculate the vibrational frequencies or is a calculation considering only the gamma point sufficient? b) I am mostly interested in the vibrational frequencies of the acid on the surface. Is it possible to calculate only the vibrational frequencies of the acid? Kind regards, Davy Geldof Structural Chemistry Group, Department of Chemistry University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium [email protected]
