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Author Topic: difining an atom in triplet and confrimation through outpt or nc  (Read 2645 times)

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Offline Sabyasachi Sen

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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.
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Offline Umberto Martinez

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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
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