[CP2K-user] [CP2K:20208] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations

[Matt Watkins]

Would need more info. Pseudo potentials or all-electron calc? 

On Tuesday 14 May 2024 at 05:52:24 UTC+1 frank hg wrote:

> Hello all，
>
> I am encountering an issue with the electron density calculations for 
> boron in a phenylboronic acid molecule using CP2K. After performing 
> structure optimization and subsequent energy calculations, the Milliken 
> charges for boron appear normal. However, the outputs from the 
> cp2k-cube-ELECTRON_DENSITY and cp2k-elf-ELF files indicate that the 
> electron density around the boron atom is zero. This unusual result 
> persists even after recalculating the Bader charge based on the  
> cp2k-cube-ELECTRON_DENSITY  file , which also suggests that the boron's 
> charge is zero.
>
> I am wondering if anyone has experienced similar issues or might have 
> insights into what could be causing this discrepancy. Any suggestions on 
> how to address this problem or adjustments to my calculation setup would be 
> greatly appreciated.  Thank you!!.  
>
> Regards,
> Bosi.
>

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