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| 7:47:45 PM PST - Tue, Dec 10th 2013 |
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Hi,
IS that possible to extract "atomic dipole" for each atom from the output file?
I want to study anisotropic charge distribution around each atom in molecule, If I can do it automatically or
charge integration is needed?
Thanks in advance.
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| Computational and Theoretical Physics Group, AEOI, Tehran, Iran
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| 9:44:32 AM PST - Thu, Dec 19th 2013 |
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Hi, I am not sure what you mean by atomic dipole. Can you clarify ?
However, you could do a charge analysis via Mulliken or Lowdin to assess the change in the charge on the atoms. This can be done by using the mulliken keyword in the dft block or via the property block.
Hope this helps.
Best,
-Niri
niri.govind@pnl.gov
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