I ran adaptive sampling SCF calculations on an open-shell (doublet) system. I can see the partial atomic Mulliken charges. But somehow the spin densities in the next column always remain at 0.0000. This is the case regardless of the # of determinants chosen for the calculation and even when I did AS-CI instead. Could you comment on this? Thanks.

$molecule
1 2 #charge & multip
Cu -0.497099330 -0.002947368 0.000000000

$end

$rem
jobtype sp
exchange b3lyp
basis def2-TZVP
CAS_METHOD 2
CAS_M_S 1 #This is the number of unpaired e-s
ASCI_DIAG 1
CAS_N_ELEC 17 # I am playing around with this
CAS_N_ORB 44 # I am playing around with this
CAS_N_ROOTS 1
CAS_SOLVER 2
ASCI_NDETS 50000 # I am playing around with this
ASCI_USE_NAT_ORBS TRUE #The DL paper suggests that this is useful
THRESH 5 #ok for now
max_scf_cycles 400
SCF_CONVERGENCE 5 #ok for now
mem_total 80000
mem_static 40000
symmetry false
sym_ignore true
scf_algorithm diis_gdm
$end

OUTPUT

Analysis of ASCI wave function for root 0
Distribution of determinants by excitation level
level Ndets weight cum. weight
0 1 9.09871e-01 9.09871e-01 #looks reasonable based on older casscf calcns with molcas
1 205 1.84499e-03 9.11716e-01
2 12705 8.46220e-02 9.96338e-01
3 7527 5.59334e-04 9.96898e-01
4 29562 3.10239e-03 1.00000e+00

Thanks, the issue is reproducible with Q-Chem 5.3.2. A quick inspection of the ASCI code revealed that it does not save alpha and beta ASCI one-particle density matrices to the file as expected by the analysis routines (charge analyses as well as multipole moments). Therefore, any properties reported there do not correspond to the ASCI wavefunction and probably are not meaningful at all. Sorry for the misleading output, I am reporting this issue to the developers so that it can be rectified in the future.