Dear all:

I'm trying to specify triplet ocuupation numbers in ADF, but it always
gives me an error that the specified charge does not match the
occupations. I checked the occupations several times and can not see the
problem. Am I typing it wrong ? Thank you.

charge +1 2
unrestricted
! total number of valence electrons 146
symmetry C(2)
occupations &
 A 38//38
 B 33//33 1//0 1//1 1//0
end

Irina Novozhilova
Received on 2004-01-05 19:09:43