Could anyone tell me whether these PPs of Hydrogen is right or wrong?
On 03/20/2012 11:40 PM, PJ Ren wrote:
> Dear all,
>
> I have tested some hydrogen PP by calculating the hydrogen molecule. I
> found that for some PPs the starting charge was not very close to two as
> I respected. The results:
On Thu, Mar 22, 2012 at 10:23 AM, PJ Ren wrote:
> Could anyone tell me whether these PPs of Hydrogen is right or wrong?
the value of the starting charge has no relation
to the correctness of the potential.
axel.
>
> On 03/20/2012 11:40 PM, PJ Ren wrote:
>> Dear all,
>>
>> I have tested some hyd
Dear all,
I have tested some hydrogen PP by calculating the hydrogen molecule. I
found that for some PPs the starting charge was not very close to two as
I respected. The results:
H.pbe-rrkjus.UPF : starting charge1.80759
H.pz-rrkjus.UPF : starting charge1.81576
H.pb