Solution LAB2 guanine 4: Difference between revisions
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Here is a sketch of the guanine HOMO isosurface: | Here is a sketch of the guanine HOMO isosurface: | ||
[[File:Guanine HOMO.png|none| | [[File:Guanine HOMO.png|none|300px|top|]] | ||
Revision as of 11:18, 26 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise 4
An example of input file for pp.x to plot the HOMO of guanine (pp_HOMO.in) follows:
&INPUTPP prefix="guanine_DFT" outdir="./SCRATCH" plot_num=7 filplot = "wfc_HOMO.pp" kband=28 kpoint=1 lsign=.true. / &PLOT nfile=1 filepp(1)="wfc_HOMO.pp" iflag=3 output_format=5 fileout="wfc_HOMO.xsf" /
by running as
pp.x < pp_HOMO.in > pp_HOMO.out
should produce as output the file wfc_HOMO.xsf that can be plotted using xcrysden.
Here is a sketch of the guanine HOMO isosurface:
