[molpro-user] hf energies change depending on basis set of previous calculation

[Benj FitzPatrick]

Hello,
I'm looking at open shell doublets using 64 bit 2006.1 on opterons and noticed
something I don't understand.  My input file (2 attached) has a series of hf
calculations, starting with a small basis set (sto-3g or 6-31g*) and working up
in size.  What I noticed is that for some cases, when I start with sto-3g, at
least some of the later hf energies are higher (by ~5 mH) than those where I
started with 6-31g*.  The really strange part is that for test1 and test2 if I
use the EMSL sto-3g basis and input it directly into my input file the subsequent
hf energies using larger basis sets are the same as those when I start with 6-31g*.
Thanks,
Benj FitzPatrick
University of Chicago
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