Multiplicity problem


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Forum Vet
In the SCF you will always have more alpha than beta spins when you specify a doublet and higher. However, there is a way for you to get this, but you will have to use the DFT module. Here you can specify a "mult -2" etc to tell the code to put more electrons in the beta orbitals. And, by setting "xc HFexch" the DFT code will be effectively doing an SCF calculation.