QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fanjiaping on April 3, 2011, 14:18

Title: confused on the spin value(relative)
Post by: fanjiaping on April 3, 2011, 14:18

Dear sir :     
      in the initial module of the scripter panel, We can set the spin value(relative) of each atom. the value range from -1 to 1. But my confusion is what is the value stand for? My understanding on the meaning of value which set to 1 or -1 is all the unpaired electrons directed to one direction.And the value equal to 0.5 means half of the unpaired electrons directed to one direction. If my understanding is right, my problem is when someone set the value to 0.77, how does  the software work?
        thanks for any advices!

Title: Re: confused on the spin value(relative)
Post by: Anders Blom on April 3, 2011, 21:02

This is documented in great detail in the Reference Manual: http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.initialspin.html