Molden visualization

[Tatiana Korona]

On Tue, 21 Aug 2001, Dave Moore wrote:

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> Dear Molpro users,
> 
> Is anyone aware of a way to output virtual orbitals for MOLDEN
> visualization?  I have tried several combinations of modifying the
> orbital printing options, but none have worked so far ... I only get
> the occupied orbitals in the output file.  Any help would be
> appreciated.  Thanks,
> 
> Dave Moore

Hi,

Did you check that there is no virtual orbitals in a molden input? I tried
a simple job

***,water
memory,2,m
basis=sto-3g
geometry={H1
          O,H1,R,              !Z-matrix for water
          H2,O,R,H1,THETA}
Theta=104                    !start bond angle
R=0.96 Ang                   !start bond distance

hf
put,molden,test1.molden

In the molpro output there is written that only occupied orbitals are
printed to the molden input file, but in the latter there are also virtual
orbitals. This is the end of test1.molden:

 Ene=       0.6038
 Spin= Alpha
 Occup=   0.000000
   1   0.794546
   2   0.794546
   3   0.131762
   4  -0.878678
   5   0.000000
   6   0.000000
   7  -0.744988
 Ene=       0.7376
 Spin= Alpha
 Occup=   0.000000
   1   0.836527
   2  -0.836527
   3   0.000000
   4   0.000000
   5   0.000000
   6   0.987480
   7   0.000000

At least there is so with Molpro 2000.8.

Best wishes,

Tatiana Korona