[Pw_forum] intrinsic dipole of (large, anisotropic) molecule

[Christoph Wolf(신소재공학과)]

Dear Marton!

Thank you for your very helpful reply with respect to the Makov-Payne correction and convergence with cell size. I was able to calculate a wide range of dipole moments for simple molecules (Water, formaldehyde, chlorobenzene...) with excellent agreement (~1-2% deviation to literature values) using cubic boxes, gamma point only and the PAW pseudos from the PSL1.0.0 library. As a rule of thumb it seems to help if the box dimension is roughly 2x-3x the longest dimension of the molecule to get values that agree well with literature values obtained by Gaussian with B3LYP basis sets.

Compared with previous approaches this is almost too simple ;)

Best,
Chris

Postech University, Korea


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