[molpro-user] Printing all orbitals in MATROP

Stephen Harrison stephen.harrison at ucl.ac.uk
Tue Oct 19 12:15:35 BST 2010

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?

  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,
University College London,
Gower Street,
London   WC1E 6BT, UK

Work Tel: +44 (0)20 7679 (ext.3476)
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