PDC

[agilemolecule]

Hi Flo,

Thank you. The results really changed but still wrong.
28 C was 3.42   now 1.55
Here is something totally wrong.

> For consitency you will have to add in the DFT section
> &POISSON
I do not understand this option. What is it?

> Another thing, sometimes FULL_ALL works better with smaller values of
> the ENERGY_GAP see input refernce:
I tried. Even a slight reduction ENERGY_GAP to 0.1 leads to no
convergence SCF.

> Try once with the proper non periodic setting, maybe the charges get better.
This is what confusing me. There are a few key words like PERIODIC
NONE.
How to setup periodic and, accordingly, non-periodic conditions
correctly?

Best wishes,
Alexey