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Re: MCSCF interpretation

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavel,

this expansion corresponds to "-MCHF- OPTIMIZED ORBITALS".

Kind regards,
Alex Granovsky



On Thu Jan 23 '14 9:33pm, Pavlo Solntsev wrote
----------------------------------------------
>Dear friends.

>I have a small question i would like to clarify. After a MCSCF wave function has been converged i have all states and their composition. For example:

>       ALPHA        |       BETA         | COEFFICIENT
>--------------------|--------------------|------------
> 111111111111111110 | 111111111111111010 |  -0.6988141
> 111111111111110111 | 111111111111110011 |  -0.5277073
> 111111111111111011 | 111111111111110110 |  -0.3496834
> 111111111111110111 | 111111111111111010 |  -0.1966670
> 111111111111111110 | 111111111111110011 |  -0.1530164
>
>
>To understand the nature of all major configurations that contribute to this state i need to analyze MO. What MO should i look at? Natural MO after MCSCF minimization? Any comments and suggestions would be very helpful.

>Pavel.
>


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