QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on December 26, 2019, 05:58

Title: Problem adding H2 molecule
Post by: hsuya on December 26, 2019, 05:58

I am unable to find H2 molecule in the database and when I am trying new configuration to create H2 molecule it is overlapping. Also when I am trying to bring to H atoms close no bond is forming. How do I add H2 molecule for sensing purpose?

Title: Re: Problem adding H2 molecule
Post by: Petr Khomyakov on December 28, 2019, 19:09

I am not sure I understand your issue. You just have to move 2 H-atoms such that they are separated by their equilibrium separation distance, e.g., you may use experimental value as an initial guess, and then do geometry optimization using some of the available DFT methods. You can always measure the distance using the Measure tools in the Builder/Viewer to measure this distance. For example, put one H-atoms at the origin and the second one along x or y, or z axis of the cubic unit cell. Then you can set the position of this second atom according to the separation distance of H2-molecule.

Title: Re: Problem adding H2 molecule
Post by: hsuya on December 31, 2019, 08:11

Okay. Yes, I got confused. Thanks :D