[molpro-user] Rearranging Orbitals

Kirk Peterson kipeters at wsu.edu
Fri Jun 23 17:44:13 BST 2006


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


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



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

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