[molpro-user] How to alter the active space

[Seth Olsen]

Hi John,

The command you want is ROTATE.  You can find it in the mcscf section of 
the manual.  The usual format is ROTATE,$orb1.$sym1,$orb2.sym2,$angle 
where $orb.$sym is the usual Molpro notation for an orbital belonging to 
a numbered irrep and angle is the rotation angle between them.  If angle 
is set to zero, the orbitals are simply exchanged (i.e. 0 is shorthand 
for Pi/2).

Hope this helps,

Seth

John Payton wrote:
> Dear MolPro Users and Authors,
>
> I'm relatively new to Molpro and trying to run some simple CASSCF 
> calculation on benzene as to teach myself. However, I'm have an issue 
> with trying to achieve a 6/6 active spaces (ie, pi-system of benzene). 
> HF/6-31g* places the pi orbitals at HOMO-4, HOM0-1, HOMO, LUMO, 
> LUMO+1, LUMO+8. Obviously, just setting occ,24;closed,18;wf,42,1,0 
> will not give me my desired active space. I'm more familiar with using 
> Gaussian and MolCas, and those programs use an alter card to change 
> the order of the orbitals. However, Molpro doesn't seem to have this 
> function. I see in the manual the con card. I have used it 
> successfully, yet it seems I'm limited only to the configuration I 
> select. I want a full CI in my desired active space. How can I achieve 
> this? Any suggestion will be greatly appreciated.
>
> Thank You, 
> John
>
>  
> John L. Payton
> Ph.D. Candidate
> Simpson Group
> Department of Chemistry
> Case Western Reserve University
> 10900 Euclid Avenue
> Cleveland, Ohio  44106-7078
>
>