[molpro-user] Printing all orbitals in MATROP

[Stephen Harrison]

Dear User list,

Just a quick syntax query, I'm trying to print all natural orbitals from
MATROP, which I have been using to state average other sets. I need all
occupied and virtuals, but I've tried a few ways and it errors each time.
I think this could be due to the way I'm requesting them. The below way
works in printing out the orbitals but I don't get ALL of them.

Any ideas?

  {MATROP
  load, dm1, den, 5000.2
  load, dm2, den, 5001.2
  load, dm3, den, 5002.2

  add, densav, 13/20, dm1, 1/20, dm2, 1/20, dm3,
  natorb, natav, densav, print
  save, natav, 5004.2, ORBITALS,
  }

Thanks very much,
Stephen Harrison, UCL

-- 
Stephen Harrison, Msci.
stephen.harrison at ucl.ac.uk
stephen at quantemol.com

Department of Physics & Astronomy,
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