QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yogita taluja on August 24, 2015, 09:14

Title: nitrogen defect
Post by: yogita taluja on August 24, 2015, 09:14

hello
i want to find transport properties by  extended huckel device  method , can anybody tell me what is the  nitrogen atom basis type for vacuum level in  huckel basis set ???? plz reply as soon as .........

Title: Re: nitrogen defect
Post by: Jess Wellendorff on August 24, 2015, 16:07

I suppose you know that 4 different basis types for N are available in ATK. This is clearly visible in VNL. Your choice will most likely depend on what sort of calculation you want to do. As explained in the ATK manual (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/chap.atkse.html#sect1.atkse.parameters (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/chap.atkse.html#sect1.atkse.parameters), bottom of the page), the Hoffmann and Muller basis types are appropriate for organic molecules, while the Cerda basis types and vacuum levels are optimized for crystaline structures.

Title: Re: nitrogen defect
Post by: yogita taluja on August 26, 2015, 11:50

thank u so much .... :D