I have tried to run a CASSCF job requesting gradients. When the job finishes I get the following line:
“We have computed and dumped the frozen gradient with driver_scfmi. Skip drvman.”
But I do not see gradients printed anywhere. Can CASSCF gradients be run?
input:
$molecule
0 1
O 0.61217000 1.47951000 0.00894000
C 0.82480000 -0.53235000 -0.32191000
N -0.14551000 -0.85139000 -0.95371000
C -0.84258000 -0.06862000 0.20914000
N -0.56333000 1.19651000 0.36600000
H 1.82607000 -0.72759000 0.02680000
H -1.67056000 -0.60382000 0.64092000
$end
$rem
jobtype force
exchange hf
basis cc-pvtz
max_scf_cycles 400
SCF_CONVERGENCE 8
mem_total 64000
mem_static 10000
cas_method 2
cas_m_s 0
asci_diag 2
cas_n_elec 4
cas_n_orb 6
cas_n_roots 1
cas_solver 1
thresh 14
symmetry false
sym_ignore true
scf_algorithm diis_gdm
PRINT_ORBITALS true
IQMOL_FCHK true
$end
Note: this is for testing only. Do not judge the validity of this calculation.