Molden visualization

[Peter Knowles]

Yes, Tatiana is right; all the orbitals are dumped by Molpro 2000.1 and are
therefore available in Molden, although only those with non-zero
occupation are spoken about in Molpro's output file.
Peter
At Tue, 21 Aug 2001 17:29:55 +0200 (METDST),
Tatiana Korona wrote:
> 
> On Tue, 21 Aug 2001, Dave Moore wrote:
> 
> >  
> > -----BEGIN PGP SIGNED MESSAGE-----
> > Hash: SHA1
> > 
> > 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

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/