Dear Users,
Could you please advice me whether below *.inst form O2 in triplet state? three e- in dn and one e- in up state? O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N **** **** END of input (instgen_lapw) Thanks and best regards, Chin S.
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