Author Topic: Mulliken Population  (Read 1580 times)

0 Members and 1 Guest are viewing this topic.

Offline Anuja

  • Supreme ATK Wizard
  • *****
  • Posts: 299
  • Country: in
  • Reputation: 4
    • View Profile
Mulliken Population
« on: July 6, 2015, 08:19 »
Hi QW team,
Currently, I am analyzing Mulliken population for a system of around 200 atoms.
I see the value are available as text. It would be more easy if we have GUI where the atom on the charge can be seen easily.
Since it is quite tedious to write the individual values on atoms each time  :'( or take  a print of the of it, so I hereby request you to please provide a plugin for easy analysis of Mulliken Population.
Thanks
« Last Edit: July 6, 2015, 15:00 by Anuja »

Offline Anders Blom

  • QuantumWise Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 4966
  • Country: dk
  • Reputation: 78
    • View Profile
    • QuantumWise
Re: Mulliken Population
« Reply #1 on: July 6, 2015, 14:46 »
Can you define clearer what "see" means (as in "the charge can be seen"). One way would be to color the atoms by the (net) Mulliken charge, that would be a nice plugin, I think, that would illustrate the charge transfer, but maybe you are thinking about something else?

Offline Anuja

  • Supreme ATK Wizard
  • *****
  • Posts: 299
  • Country: in
  • Reputation: 4
    • View Profile
Re: Mulliken Population
« Reply #2 on: July 6, 2015, 15:11 »
See means I observe the values using .txt file which can be easily exported. but it is a big file all together to observe if the number of atoms are large.
In case we have something in viewer where the value of charge on atoms can be easily seen by clicking or just moving the pointer. The same as we see coordinates when we move a pointer to particular atom. If the Mullikan charges are also available, then it will be quite easy.
I see the bond length also when the pointer is moved to particular bond,  the same way if we see bond order while pointing to a particular bond, it will again facilitate quick and easy analysis.  :)
Thanks

Offline Jess Wellendorff

  • QuantumWise Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 928
  • Country: dk
  • Reputation: 28
    • View Profile
Re: Mulliken Population
« Reply #3 on: July 20, 2015, 11:07 »
If you select the MullikenPopulation item on the LabFloor, and then use the Viewer... tool, you should see the Mulliken charges visualized as arrows.

Offline Anuja

  • Supreme ATK Wizard
  • *****
  • Posts: 299
  • Country: in
  • Reputation: 4
    • View Profile
Re: Mulliken Population
« Reply #4 on: July 20, 2015, 14:26 »
I did not the answer as per the reply.
anyways I attach the file what i observed.
Please correct me if I am wrong.