Electron Affinity/ Ionization Energy of Isolated Benzene

[7we]

I tried to calculate the EA and IA of an  isolated benzene molecule by following the manual,but unfortunately there are differences between my results and the ones in the manual.

State      Charging Energy
+2:  Manual: -15.37  Me: -9.940
+1:  Manual: -9.15     Me:-7.29
0:    Manual:  2.34    Me:0.216
-1:   Manual:  8.39    Me:2.384


Total Energies
+2:  Manual: -1014.57   Me: -1022.27
+1:  Manual: -1030.3     Me:--1032.21
0:    Manual: -1039.45   Me:-1039.5
-1:   Manual:  -1037.11    Me: -1039.28
-2:  Manual:  -1028.72  Me: -1028.72

I did not change any parameters except the charge, as it was explained in the manual but still the total energy of my calculation is different from the ones in  manual, leading to different EA and EI. I would appreciate if someone can explain this discrepancy in the results.

Thanks

[Jess Wellendorff]

Exactly where in the ATK Reference Manual did you look? This info will most likely increase the number of forum members that will be able to answer to your post.

[Ulrik G. Vej-Hansen]

This question is about section 2 in the tutorial "Benzene Single-Electron Transistor" http://quantumwise.com/documents/tutorials/latest/BenzeneSET/index.html/index.html

In order to get the same numbers as shown in the tutorial, you need to set the Poisson Solver to Multigrid and the boundary conditions to Multipole. I realized yesterday that this is not shown explicitly in the tutorial, and we will add it when it is next updated.

[7we]

This question is about section 2 in the tutorial "Benzene Single-Electron Transistor" http://quantumwise.com/documents/tutorials/latest/BenzeneSET/index.html/index.html

In order to get the same numbers as shown in the tutorial, you need to set the Poisson Solver to Multigrid and the boundary conditions to Multipole. I realized yesterday that this is not shown explicitly in the tutorial, and we will add it when it is next updated.

Thank you very much!