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
Orbital Energies (a.u.) #actually occupation #s
Alpha MOs
– Occupied –
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 1.9829 1.9828 1.9826 1.9826 1.9825 1.9803
1.9687 1.9655 0.9938
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
1 Cu 0.903850 0.000000
2 others -0.300978 0.000000
3 others
4 others
Sum of atomic charges = 1.000000
Sum of spin charges = 0.000000