[molpro-user] Printing all orbitals in MATROP

[Kirk Peterson]

Stephen,

try:

 {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
prio,natav
 save, natav, 5004.2, ORBITALS
 }


On Oct 19, 2010, at 4:15 AM, Stephen Harrison wrote:

> 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,
> University College London,
> Gower Street,
> London   WC1E 6BT, UK
> 
> Work Tel: +44 (0)20 7679 (ext.3476)
> Mob: 07790 242 874
> 
> 
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