[CP2K-user] [CP2K:18023] dipole moment of optimized water

[Rajendra Maharjan]

Dear Professor,
I did geometry optimization of only a single water molecule to find its gas 
phase dipole moment using PBE/GTH-TZV2P method/basis set. I also did gas 
phase geometry optimization by turning off the cell pbc, but still I 
calculate different dipole moment of water. I also distorted the water 
molecule structure and the final optimized structure is fine with O-H 
covalent bond length of 0.97Å and 103.9° HOH bond angle. However, the 
dipole moment keep on changing if we change the cell size and also the 
water configuration.
I need the exact gas phase dipole moment of water using PBE/GTH-TZV2P for 
calculating its dipole moment in condensed phase.
Could you please help me how can I get accurate gas phase dipole moment of 
optimized water?
Thank You very much Professor for you reply.
Please find attached my input file to find out optimized water dipole 
moment.

Sincerely,
Rajendra Maharjan

On Monday, November 14, 2022 at 5:02:49 AM UTC-6 jgh wrote:

> Hi
>
> two possibilities:
> 1) if you are doing periodic calculations, you have dipole-dipole 
> interactions that
> are cell dependent and lead to a very slow convergence of the local dipole.
> 2) If you check the cell dipole in the output file, you get 
> polarization/cell volume.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Rajendra Maharjan <ryandra... at gmail.com>
> Sent: Monday, November 14, 2022 1:00 AM
> To: cp2k
> Subject: [CP2K:18018] dipole moment of optimized water
>
> Greetings,
> I did geometric optimization of water molecule to find out its dipole 
> moment. However, on changing the cell size under 'ABC' and also the water 
> configuration, I am constantly getting different dipole moment. Does the 
> dipole moment of optimized water depend on cell size and water 
> configuration? I think the dipole moment should be the same regardless of 
> cell size and water configuration after geometry optimization.
> Note: I used Barry phase formula for calculating dipole moment with 
> 'PERIODIC=T'
> Thank You
>
>
>
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