Multiplicity not specified

[Conrad]

Hi Mega,

The atomic code is there to give you your initial wavefunction. 
In principle, because your are then self-consistently seeking the 
wavefunction in 
the main quickstep code, it should be independent of the initial guess. 
There's going 
to be exceptions to this, of course, but my feeling is that the difference 
is coming 
from somewhere else. 

You mention that you're comparing energies with Guassian  -
this only makes sense if you're looking at reaction energies or similar, as 
Matt
mentioned in your other thread.

Best wishes,
Conrad
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