QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kaypu on March 3, 2017, 07:30

Title: How to set spin multiplicity in ATK？
Post by: kaypu on March 3, 2017, 07:30

Dear QuantumWise staff:

    How to set spin multiplicity in ATK? For example, the spin state of O₂ molecule is triplet, using Dmol³ or Gaussian, we can use spin unrestricted and the mulitiplicity is chosen Triplet. Now, for ATK, how to set?

Title: Re: How to set spin multiplicity in ATK？
Post by: zh on March 3, 2017, 10:13

See:
https://quantumwise.com/documents/manuals/ATK-2008.10/chap.oxspin.html
Although this is the document for the old version of ATK, it is basically suitable for calculation procedure of triplet state of O2 by using the new version of ATK.