« previous next »
Pages: [1]   Go Down

Author Topic: difining an atom in triplet and confrimation through outpt or nc  (Read 2646 times)

0 Members and 1 Guest are viewing this topic.

Offline Sabyasachi Sen

  • Heavy QuantumATK user
  • ***
  • Posts: 52
  • Country: in
  • Reputation: 0
    • View Profile
difining an atom in triplet and confrimation through outpt or nc
« on: January 23, 2015, 10:15 »
Kindly inform me, how do I define spin state of a particular atom using vnl e.g Hf in triplet state. Please also tell me how  to check that system was actually in triplet state form the results presented in output or .nc file.
Logged

Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
Re: difining an atom in triplet and confrimation through outpt or nc
« Reply #1 on: January 26, 2015, 13:20 »
You can specify your initial spin state by adding "Initial State" after the definition of your New Calculator in the Script generator.
See also the corresponding page in the Reference Manual for its definition http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.initialspin.html
Logged
Pages: [1]   Go Up
« previous next »