[molpro-user] Rearranging Orbitals

[Kirk Peterson]

Brian,

yes, the easiest is the "rotate" directive.  For example, to switch  
orbitals 5 and 6 in
symmetry 1:

rotate,5.1,6.1,90;

This directive can appear anywhere after a start or orbital command  
in either hf, multi, ci, etc.

regards,

Kirk

On Jun 22, 2006, at 7:14 PM, Brian Vest wrote:

> Dear Molpro users:
>
> Is there a way to reorder occupied and virtual orbitals (similar to  
> the
> guess=alter keyword in Gaussian) in my initial guess?
>
> Cheers,
> Brian
>