pdos and wavefunction cube files are not consistent?

[Alex Vozny]

<https://lh3.googleusercontent.com/-8myL1oT6-vM/WOerqIUHR_I/AAAAAAABLyE/OJS33ed6RzsaqOniyv-E_dsh-T9JLOWtgCLcB/s1600/50-50.png>
Hi Marcella,
I have only a quite big system at hand (inputs attached), I need to hunt 
for it in a smaller system.

Here are the PDOSes on the main contributing atoms on molecule 1 and 
molecule 2:
Molecule 1
atom1   13684          0.050947        0.000000        0.00000027       
 0.00003382        0.00000113
atom2   13684          0.050947        0.000000        0.00000306       
 0.00000563        0.00000795

Molecule 2
atom1   13684          0.050947        0.000000        0.00026744       
 0.65271139        0.00090897
atom2   13684          0.050947        0.000000        0.06042569       
 0.10274557        0.15672435

and here is the cube:

<https://lh3.googleusercontent.com/-8myL1oT6-vM/WOerqIUHR_I/AAAAAAABLyE/OJS33ed6RzsaqOniyv-E_dsh-T9JLOWtgCLcB/s1600/50-50.png>


On Friday, April 7, 2017 at 8:19:41 AM UTC-4, Marcella Iannuzzi wrote:
>
> Hi Alex, 
>
> this sounds very strange. Can you please provide the input file, including 
> the coordinates. 
> Thanks
> Marcella
>
>
> On Thursday, April 6, 2017 at 5:50:47 PM UTC+2, Alex Vozny wrote:
>>
>> I'm having the above issue in one of my calculations:
>> I have two nearly non-interacting molecules
>> When I look at the HOMO of the whole system, the PDOS shows that it is 
>> fully (say 99%) localized on one molecule
>> when I look at the HOMO cube file, it is almost 50/50 delocalized on both.
>>
>> Initially I though I was doing something wrong but now I've heard it 
>> reconfirmed by other people.
>> How do I proceed to bring this to developers' attention and investigation 
>> of the origin of the problem?
>>
>> Alex
>>
>
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