At least for SCF and DFT block the following is true. Not sure about CDFT (feel it should be the same though). So in SCF you specify "singlet/doublet/triple...." as a result of "2s+1" where s is n*(1/2) for n unpaired electron. In DFT you say 1 for singlet 2 for doublet and so on. So if it is H atom, you have one unpaired electron so it is 2(1/2)+1=2 which is a doublet.