Author Topic: confused on the spin value(relative)  (Read 1918 times)

0 Members and 1 Guest are viewing this topic.

Offline fanjiaping

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Reputation: 0
    • View Profile
confused on the spin value(relative)
« 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!

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5429
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: confused on the spin value(relative)
« Reply #1 on: April 3, 2011, 21:02 »