Dear ADF Users,

I would like to run a calculation with fractional
occupencies. The manuval says one can, but offers
little help in the input format.

What actually i want is to place 0.5 electrons in each
of orbital of a degenerate (E type) one (0.5 + 0.5 =1
).

I tried to specify like E1.u 8//4 0.5 0.5. This
fails,because 5 0.5 0.5 is interepted as 1e1.u (2)
2.e1.u (2), 3e.1u (0.5) 4e1.u (0.5), instead of ...
3e.1u (0.5 + 0.5).

I tried E1.u:1 type also (mimicking slaterdeterminents
style)

can someone help with the 'input format'!

thanks in advance

regards

kiran
PNL
WA Richland 99352

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Received on 2002-08-01 20:51:20