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Author Topic: How to set spin multiplicity in ATK？  (Read 3174 times)

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Offline kaypu

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How to set spin multiplicity in ATK？
« 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?
« Last Edit: March 3, 2017, 07:38 by kaypu »
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Offline zh

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Re: How to set spin multiplicity in ATK？
« Reply #1 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.
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