QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on January 23, 2015, 10:15

Title: difining an atom in triplet and confrimation through outpt or nc
Post by: Sabyasachi Sen 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.

Title: Re: difining an atom in triplet and confrimation through outpt or nc
Post by: Umberto Martinez 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