How to use UHF orbital in multi?

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Bing Jian Sun

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Apr 4, 2026, 1:03:46 AM (11 days ago) Apr 4
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Dear all,
How can we make MCSCF use UHF orbitals (both positive and negative spin orbitals) instead of natural orbitals?

here is my input

***,3E+d-mrci-5e4o
memory,2,G
geomtyp=xyz
geometry={
4

 N                  0.03719900    0.99622900    0.00000000
 H                  0.56461800    1.86394100    0.00000000
 P                  0.03719900   -0.53807500    0.00000000
 H                 -1.38298700   -0.76641900    0.00000000
}
basis=cc-pvtz ! Using Valence Triple-Zeta basis

{uhf;wf,23,1,1} ! Closed-shell SCF
{multi;
 occ,10,3   ! Number of orbitals per symmetry
 closed,8,1 ! Closed shells
 frozen,2,0 ! Frozen core orbitals
 wf,23,1,1; ! Wavefunction: 23 electrons, sym 1, doublet
 config
 thresh,printci=0.001
 print,civector
 }

{mrci;
 occ,10,3   ! Number of orbitals per symmetry
 closed,8,1 ! Closed shells
 core,2,0 ! Frozen core orbitals
 wf,23,1,1; ! MRCI for the same state
}

Thanks in advance,
Bing-Jian Sun
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