TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: djelenfi on March 21, 2019, 10:53:39 PM

Title: Electrostatic potential
Post by: djelenfi on March 21, 2019, 10:53:39 PM

Hello,

What are the units of electrostatic potential in turbomole? I thing the unit is H/e, but I see high values. I think there is some shift in the values, but nowhere can I find out how much.

Thank you for the help.

Title: Re: Electrostatic potential
Post by: uwe on March 22, 2019, 09:45:47 PM

Hi,

did you check if the high values stem from points near to a nucleus?

Regards,
Uwe

Title: Re: Electrostatic potential
Post by: djelenfi on March 28, 2019, 04:56:42 PM

I did two calculation, one is a APBS calculation, and one turbomole electrostatic potential calculation. I plot turbomole potential in the near the APBS potential, far the nucleus. The APBS electrostatic potential is drawing in kT/e unit. I see 3 magnitude difference beetwen two potential. I think the two potential is same, but the turbomole potential unit has a prefixum, not simple H/e. I would like to know what is this prefixum or what kind of the unit of the potential.

Regards,
David