QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: soulsai on June 3, 2010, 15:03

Title: How can I set the distance between two different atoms?
Post by: soulsai on June 3, 2010, 15:03

dir sir,
How can I set the distance between two different atoms? Should I consider the influence of the hybrid orbital theory or other theories between the new atom introduced in our system? And how? Is there some point? Or ATK has done it by itself?
Thanks a lot.

Title: Re: How can I set the distance between two different atoms?
Post by: youngjfly on June 4, 2010, 05:47

the distance between two different atoms must be optimized according to the total energy.
Choose the distance when you get the smallest energy.