Author Topic: How to give the bond length for two atoms initial guess value in the interface  (Read 3484 times)

0 Members and 1 Guest are viewing this topic.

Offline njuxyh

  • QuantumATK Guru
  • ****
  • Posts: 163
  • Reputation: 0
    • View Profile
Hi all:

i am constructing an interface, and there are two different atoms belong to different surfaces,
i am wondering how to give an initial guess for the two atoms' bond length, i know there is a method,
according to the ?? radis of atoms, but i do not remember the exact details, so
would you please tell me what is the exact details of this method?

thanks very much !!


 

Offline Shinji Usui

  • QuantumATK Staff
  • Heavy QuantumATK user
  • *****
  • Posts: 44
  • Country: jp
  • Reputation: 2
    • View Profile
I always use a covalent radius of each atom.

Offline njuxyh

  • QuantumATK Guru
  • ****
  • Posts: 163
  • Reputation: 0
    • View Profile
OK, I know, thanks very much!