[ase-users] removing rotational and transnational movements in DIMER

[Michael Joseph Waters]

Hi Geng,


The authors explicitly state they implemented the method using ASE. Have you asked them if they are going to release the source code? That would be the easiest way. :)


Cheers,
-Mike

________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of GENG SUN via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Wednesday, May 22, 2019 6:22 PM
To: ase-users
Subject: [ase-users] removing rotational and transnational movements in DIMER

Hello,
I wonder how to implement the DIMER-TR method mentioned in this paper into the ase.dimer.
https://pubs.acs.org/doi/full/10.1021/ct501155k<https://urldefense.proofpoint.com/v2/url?u=https-3A__pubs.acs.org_doi_full_10.1021_ct501155k&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=IWIXV02QNefgPQmc-Ovk6evJ6KEOZjyl5g4atrVIlcJ4WAvRgH8dNpuAIeIrVHn4&m=LxJsToajhBbhf-xr0Wud52m_f3PJ02Vqyw99aSPf9ok&s=IZ2KVvlx34q60vHRxFVFL4KLbBdBYrw8ZhaZgbHE3IE&e=>

I checked the code in ase.dimer, but did not figure out where should I start.
I greatly appreciate any help and comments on this.

Thank you very much in advance.

Best,

Geng


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