QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: xiaoteng on November 23, 2015, 03:21

Title: parameter setting for the molecular with ions
Post by: xiaoteng on November 23, 2015, 03:21

        In my molecular device, the molecular has two ions, O- and N+. But the ATK is used to calculate the grand state, so how should I set parameters? Should I change Pseudopotential ? Are there any similar papers?

Title: Re: parameter setting for the molecular with ions
Post by: Jess Wellendorff on November 23, 2015, 17:04

Answered right here: http://quantumwise.com/forum/index.php?topic=3789.0 (http://quantumwise.com/forum/index.php?topic=3789.0)