[molpro-user] Orbital symmetry information in Molden format

[Stephen Harrison]

Dear User Group,

I am experiencing some difficultly in dumping the orbital symmetry
information into a molden output file. An example of what I'm doing is
given below:

My input:
{RHF
 ORBITAL,5
 ORBPRINT, 5
      }

 {put,molden,C2Hscf.molden;orbital}

Molpro output then gives:

Dump information in style MOLDEN to c2hscf.molden

 Molecular orbitals read from record        5.2  Type=RHF/CANONICAL (state
1.1)
 Occupation numbers read from record        5.2  Type=RHF/RHF (state 1.1)
 Orbital energies read from record          5.2  Type=RHF/CANONICAL (state
1.1)
 Redundancy group numbers read from rec     5.2  Type=RHF/RHF (state 1.1)

 DUMP ORBITAL  1.1 AS ORBITAL    1  occ=    2.0000  eig=  -11.3035  GROUP=
  2
 DUMP ORBITAL  2.1 AS ORBITAL    2  occ=    2.0000  eig=  -11.2749  GROUP=
  2
 DUMP ORBITAL  3.1 AS ORBITAL    3  occ=    2.0000  eig=   -1.0230  GROUP=
  2
 DUMP ORBITAL  4.1 AS ORBITAL    4  occ=    2.0000  eig=   -0.7308  GROUP=
  2
 DUMP ORBITAL  1.3 AS ORBITAL    5  occ=    2.0000  eig=   -0.4148  GROUP=
  2
 DUMP ORBITAL  1.2 AS ORBITAL    6  occ=    2.0000  eig=   -0.4148  GROUP=
  2
 DUMP ORBITAL  5.1 AS ORBITAL    7  occ=    1.0000  eig=   -0.6107  GROUP=
  1

So clearly at this point the symmetry info is retained, however the Molden
file created no longer has this info. I have looked at the molden website
and apparently each orbital should have this info, yet is it not present
on mine (however the spin, energy & occupation numbers are). Is there a
specific input I must give for the symmetry info to be retained?

Thanks very much indeed,
Stephen Harrison,
University College London


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

Department of Physics & Astronomy,
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