[CP2K-user] [CP2K:20207] Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations

[frank hg]

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.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6a61fc15-95e4-44f2-8711-c0191f244b6fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240513/a7cb3d50/attachment.htm>