QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Bikramdeb Chakraborty on December 14, 2020, 19:16

Title: Result deviation between with or without geometrical optimization
Post by: Bikramdeb Chakraborty on December 14, 2020, 19:16

Will there be any significant deviation or erroneous result for 'gas molecule adsorption on 2D monolayer (like MoS2) 'with geometrical optimization' and 'without geometrical optimization'?

Title: Re: Result deviation between with or without geometrical optimization
Post by: mlee on December 15, 2020, 11:21

If it is different configuration before and after relaxation, it will give different energy.