[CP2K-user] Charge effect on PDOS

Sun Geng gengs... at gmail.com
Tue Aug 25 18:39:27 UTC 2020

Hi Devyesh,

I think there is no universal tool to analyze bond strength. 
The suitable method depends your question in hand.
Charge difference, PDOS etc is general tool inferring the 'chemical bond'.

On the other hand, check this paper,
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method 
to compute bond orders, by Thomas A. Manz
which can calculate the "bond order", to quantify the bond strength. 
The program chargmol is compatible with CP2k.


在2020年8月25日星期二 UTC-7 上午9:34:40<Dev Rana> 写道:

> Hello,
> I was wondering if anyone has looked at the effect of adding a charge to a 
> molecule and conducting PDOS and how one would analyze the effect of the 
> charge (positive or negative) on the overall molecule bonding. I'm a bit 
> new to this type of analysis but I find it a bit difficult to grasp. Any 
> suggestions on where to start?
> I've done some MD calculations to find some ab initio based molecules to 
> form via radial distribution function and angular distribution function. 
> I'm now trying to analyze actual bonding between the subsequent atoms in 
> making a monomer. I'm going to further look at polymer formation based on 
> that monomer. Any advice on PDOS and band structure would be greatly 
> appreciated.
> Thanks!
> Best Regards,
> Devyesh Rana
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