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