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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2025-04-22 09:44:28
- David
- Member
- Registered: 2017-05-16
- Posts: 86
How to calculate more accurate atomic charges than Mulliken in Molcas?
I have a question regarding the calculation of atomic charges. After completing my CASSCF calculation, I can extract Mulliken charges from the rasscf.molden file. However, as is well known, Mulliken charges exhibit strong basis set dependence and may lack reproducibility.
Could anyone suggest alternative methods to compute more robust atomic charges (e.g., Löwdin, Natural Population Analysis, or Hirshfeld charges) within OpenMolcas? Are there specific keywords or modules that can be used for this purpose? Any guidance or example inputs would be greatly appreciated.
Last edited by David (2025-04-22 09:44:54)
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#2 2025-04-22 10:53:40
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,124
Re: How to calculate more accurate atomic charges than Mulliken in Molcas?
You could try the ESPF module.
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