Mulliken orbital population

[Nagat Elkahwagy]

Hi Lucas

 

Please, I want to know if Qwalk can calculate the Mulliken orbital population? I know that Gamess can calculate it

but I want to calculate it by qwalk.

 

Thank you very much

 

Regards

Nagat

[Lucas Wagner]

Hi Nagat,

Could you explain what it is you're trying to accomplish? One can produce something like the Mulliken population using the one-body density matrix, but there might be a better way of answering your question.

If you are just interested in qualitative changes, the one-body properties often don't change much for FN-DMC; the larger changes are in the two-body properties.

Cheers,

Lucas

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[Nagat Elkahwagy]

بتاريخ الأربعاء، 13 يوليو، 2016 12:15:31 ص UTC-7، كتب Nagat Elkahwagy:

Thanks Lucas for fast reply. But excuse me, how can one use Qwalk to calculate one body density matrix?

Many thanks again 

 

 

 

[Lucas Wagner]

Hi Nagat,

Could you explain what you're trying to do?

Lucas

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[Nagat Elkahwagy]

بتاريخ الأربعاء، 13 يوليو، 2016 12:15:31 ص UTC-7، كتب Nagat Elkahwagy:

Hi Lucas

I want to determine the population of S, P, D, F. in a molecule. For example, in a molecule like AcH Gamess calculated  

 

  MULLIKEN SPHERICAL HARMONIC POPULATIONS
       ATOM           S       P       D      F      G      H      I    TOTAL
    1 AC            3.76    6.09    0.70   0.00   0.00   0.00   0.00   10.55
    2 H             1.44    0.01    0.00   0.00   0.00   0.00   0.00    1.45