sign of hartree potential

labicia lab... at
Tue Mar 3 10:07:48 UTC 2015

Thank you for the suggestion!

Indeed the sign of the hartree potential dumped into the Gaussian cube file 
is inverted:
for an isolated proton, for example, the hartree potential goes from a 
large negative value near the proton, to a zero value
far away.
This suggests that the sign convention in the dumped Gaussian file is 
related to the potential felt by an electron (rather than from a positive 

Best regards,
Marco and Andrea

Il giorno giovedì 26 febbraio 2015 11:23:25 UTC+1, Matt W ha scritto:
> You can sanity check by running a proton (H with charge +1) and looking at 
> the potential.
> I guess the convention depends whether the probe feeling the potential has 
> positive or negative charge. Electronic structure codes often deal with 
> interactions between electrons...
> Matt
> On Monday, February 23, 2015 at 10:31:18 AM UTC, labicia wrote:
>> Dear all,
>> analyzing an Hartree Cube file generated by CP2K it seems that around 
>> atoms expected to have positive partial charge (in a classical picture) we 
>> get a negative hartree potential while around  expected negative partial 
>> charges we get a positive potential.
>> 1) Does this sing inversion really exists?
>> 2) Is it used throughout CP2K computations or only in printing Hartree 
>> cubes?
>> 3) Is this sign convention common in ab-initio computations?
>> Thank a lot for your attention,
>> Marco and Andrea
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