dipole moment

[FGamez]

Good morning!

I am trying to calculate de dipole moment of a single molecule (H2O in the example). I used all-electron calculations and print both Berry phase and Wannier centers (from which a calculate the dipole with a home-built code later). The point is that I do not get the same results with GAMES or similar codes with the same functional and similar basis set. Is it there any reason for that?

[Jürg Hutter]

Hi

you have to specify more in detail what you mean by "do not get the same results".
You are using different basis sets (but we don't know which ones), different types of
calculations (periodic vs. non-periodic), etc.
Here just for comparison, are the water dipole moments for BLYP calculated with the
Pople basis sets (from CCCBDB)
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd)
2.149 2.149 2.333 2.037 1.985 2.169 2.219 2.026 1.798 1.885 1.887

regards

JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of FGamez <fga...@gmail.com>
Sent: Thursday, September 22, 2022 11:16 AM
To: cp2k
Subject: [CP2K:17734] dipole moment

Good morning!
I am trying to calculate de dipole moment of a single molecule (H2O in the example). I used all-electron calculations and print both Berry phase and Wannier centers (from which a calculate the dipole with a home-built code later). The point is that I do not get the same results with GAMES or similar codes with the same functional and similar basis set. Is it there any reason for that[data:;base64,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]?

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