Dear Professor,<div>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.</div><div>I need the exact gas phase dipole moment of water using PBE/GTH-TZV2P for calculating its dipole moment in condensed phase.</div><div>Could you please help me how can I get accurate gas phase dipole moment of optimized water?</div><div>Thank You very much Professor for you reply.</div><div>Please find attached my input file to find out optimized water dipole moment.</div><div><br></div><div>Sincerely,</div><div>Rajendra Maharjan<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 14, 2022 at 5:02:49 AM UTC-6 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>two possibilities:
<br>1) if you are doing periodic calculations, you have dipole-dipole interactions that
<br> are cell dependent and lead to a very slow convergence of the local dipole.
<br>2) If you check the cell dipole in the output file, you get polarization/cell volume.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Rajendra Maharjan <<a href data-email-masked rel="nofollow">ryandra...@gmail.com</a>>
<br>Sent: Monday, November 14, 2022 1:00 AM
<br>To: cp2k
<br>Subject: [CP2K:18018] dipole moment of optimized water
<br>
<br>Greetings,
<br>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.
<br>Note: I used Barry phase formula for calculating dipole moment with 'PERIODIC=T'
<br>Thank You
<br>
<br>
<br>
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