QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: A.G on December 9, 2014, 09:19

Title: basis set used to calculate the current throught two probe system
Post by: A.G on December 9, 2014, 09:19

hello every one
I would like to ask what is the best basis set I can use to calculate the current passes through diblock molecular diode between two gold electrode.
is there is any rule to select the basis set  ???.
thanks....................

Title: Re: basis set used to calculate the current throught two probe system
Post by: Anders Blom on December 9, 2014, 18:09

Yes and no. A larger basis set is (almost) always better, but that also gives a (potentially much) longer computation time, so the real question is how to balance accuracy and efficiency. And for that, there is no generic answer, except to say that a basis set that accurately reproduces the band structure of gold and the molecular spectrum of the molecule is a good choice.

Title: Re: basis set used to calculate the current throught two probe system
Post by: A.G on December 11, 2014, 00:27

Anders Blom
 thank you very much for reply   :-*:-*