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MP2 Natural orbitals for non RHF?

Solntsev Pasha
solntsev@univ.kiev.ua


Dear friends.

What is a correct syntax to get MP2 natural orbitals for UHF/ROHF wave function? I tried
$MP2 ncore=0 method=1 mp2prp=.t. direct=.t. $end
for RUNTYP=energy. The system is dublet. But no luck. It seems properties can't be generated for non RHF wavefunction or i missed something.

Thank you.

Pavel.


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