[molpro-user] DMA in Molpro2008

[Glen Jenness]

Dear Users,
In case this is the second posting, ignore the first-my internet glitched
on me and I never knew if it was sent.

I'm looking to do some DMA calculations on benzene (as a test case for
some larger systems) and I'm trying to reporduce some results from Stone's
GDMA program.  However GDMA sets all atoms with a radius of 0.65 ang, and
for hydrogens it's 0.325 ang.  So I used the RADIUS command to set these
values, yet Molpro2008 exits out saying that RADIUS isn't recognized.

So my first question is did I set this up right or is there an issue with
the DMA code?  My output for this is bw-dma-test.out_09

Secondly, I'm trying to limit my analysis to only quadrupoles.  By setting
limit,c,2;limit,h,2 I should be limiting it to just multipoles on my
carbons and hydrogens.  However, the DMA code seems bent on doing it up to
rank 10 (which is the default).  For a test I had earlier did limit,,2;
and that did the trick.  My outputs for these are bw-dma-test.out_10 and
bw-dma-test.out_07, respectively.

And lastly, if I set (using the same basis set) RADIUS to 1 in the GDMA
code (this is the default for Molpro), the two sets of numbers differ
radically.  So when I set the radius in GDMA I enter it in angstroms, but
is the RADIUS default in Molpro2008 in A.U. or angstrom?  And is the final
results printed in A.U. (I assume that it is)?

All the outputs I reference are attached.

Thanks!

Glen Jenness
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