[CP2K-user] [CP2K:18038] dipole moment of optimized water

[Rajendra Maharjan]

Dear Professor,
Thank you! I will try to compare the gas phase dipole moment with NIST 
database.

On Tuesday, November 15, 2022 at 3:46:38 AM UTC-6 jgh wrote:

> Hi
> have a look at https://cccbdb.nist.gov/
> to see the basis set dependence of the H2O dipole moment for many methods 
> and
> functionals.
>
> 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 8:11 PM
> To: cp2k
> Subject: Re: [CP2K:18026] dipole moment of optimized water
>
> Making the box size very large (whether periodic cell or non-periodic), 
> converges the dipole moment of water that is ~1.957 D using PBE/TZV2P-GTH 
> method/basis set. Also, I did just single point calculation on the 
> optimized water, that also match ~1.96 D water dipole moment.
> Is this fine doing these methods to find gas phase water dipole moment?
> Thank You very much.
>
> Sincerely,
> Rajendra Maharjan
> On Monday, November 14, 2022 at 8:35:44 AM UTC-6 Rajendra Maharjan wrote:
> 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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