[CP2K-user] [CP2K:16675] how to set multiplicity for S3- reaction

Wei Zhang zwei88.zhang at gmail.com
Mon Mar 7 14:41:35 UTC 2022

Dear all,
       I am trying to use cp2k to simulation reaction of H2S and SO42- to 
produce S3- (10.1016/j.epsl.2014.11.035) or the reverse reaction. 
The multiplicity of the initial system of H2S or SO42-  is 1, and 
the multiplicity of the initial system of S3- is 2. So what is 
the multiplicity of system H2S+SO42-, or H2S+SO42-+S3-?  is it 2?
       Really appreciate your kindness help.
[image: S3-.png]


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