[molpro-user] Active space orbitals

[Kirk Peterson]

Jayashree,

the CASSCF default of natural orbitals is for the output orbitals.   
You can always chose your input orbitals (which would be what you  
would apply the rotate command to) to be molecular orbitals by giving  
the appropriate orbital record with the start command.

-Kirk


On Nov 23, 2008, at 2:30 PM, Jayashree wrote:

> I believe MOLPRO uses natural orbitals by default when we specify  
> the active space in a CASSCF calculation. Also, when we try to  
> 'rotate' orbitals, it does so on natural orbitals. I would like to  
> know if it is possible to choose the active space in terms of  
> 'molecular orbitals' just like in Gaussian. Is there an option for  
> this?
>
> -- 
> Jayashree
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