When I use projection based embedding for a cluster with one Eu(2+) and one water molecule, the total multiplicity is set to 8, and the embedding region (Eu2+) is also 8, like this,
$molecule
2 8
--
2 8
Eu 3.00000 0.00000 0.00000
--
0 1
O 1.26276 -0.06380 0.00000
H 1.70602 0.31170 -0.76717
H 1.70602 0.31170 0.76717
$end
$rem
jobtype sp
method pbe0
env_method pbe
basis def2-svp
ecp def2-ecp
unrestricted true
gen_scfman_embed true
$end
however, the embedding code seems can not deal with such a large multiplicity, it gives,
Embedding calculation for unrestricted system
NBasis for each fragment
78
24
NOcc for each fragment (alpha)
17
5
NOcc for each fragment (beta)
16
5
Number of orbitals that are fixed: 5 (alpha), 5 (beta)
Read converged orbitals from disk (alpha)
Localizing occupieds...
Performing Pipek-Mezey Localization.
Localization complete after 6 iterations.
Occ 1 is assigned to frgm 2
Occ 2 is assigned to frgm 1
Occ 3 is assigned to frgm 1
Occ 4 is assigned to frgm 1
Occ 5 is assigned to frgm 1
Occ 6 is assigned to frgm 1
Occ 7 is assigned to frgm 1
Occ 8 is assigned to frgm 1
Occ 9 is assigned to frgm 1
Occ 10 is assigned to frgm 1
Occ 11 is assigned to frgm 1
Occ 12 is assigned to frgm 2
Occ 13 is assigned to frgm 1
Occ 14 is assigned to frgm 1
Occ 15 is assigned to frgm 1
Occ 16 is assigned to frgm 2
Occ 17 is assigned to frgm 2
Occ 18 is assigned to frgm 2
Occ 19 is assigned to frgm 0
Occ 20 is assigned to frgm 0
Occ 21 is assigned to frgm 0
Occ 22 is assigned to frgm 1
Occ 23 is assigned to frgm 1
Occ 24 is assigned to frgm 1
Occ 25 is assigned to frgm 1
remove work dirs /tmp/qchem2910.0 -- /tmp/qchem2910.0
rm -rf /tmp/qchem2910.0
rm -rf /tmp/qchem2910
which shows that it split the total 7 alpha electrons into 4 alpha and 3 beta. So how can I use the embedding method correctly?