QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Heinz on June 23, 2014, 22:33

Title: iso value for plotting eigenstate in 3D
Post by: Heinz on June 23, 2014, 22:33

Hi,

I'm trying to plot eigenstate (MPSH) for a molecule. However, after doing the eigenstate calculation, when I plot in 3D I'm confused to select the isovalue in the viewer-properties. According to what shall I select the isovalue because changing the isovalue changes the plotted eigenstate to be very different (localized, delocalized etc...)?

Title: Re: iso value for plotting eigenstate in 3D
Post by: zh on June 24, 2014, 00:10

This confusion for choice of an isovalue in the MPSH (or other property) plot is normal, because the choice of isovalue is quite arbitrary. You can first try the contour plot of MPSH to get a proper understanding of  the bonding between atoms in the system under study. And then try the isosurface plot of MPSH by tuning the isovalue to find out a proper isovalue so that it can give a similar bonding picture between atoms in the contour plot.