Hi:
I want to compute g-tensor using the following input:
molecule:
Z-matrix
end’
$rem
INPUT_BOHR = true
METHOD = ccsd
BASIS = 6-311+G**
CC_REF_PROP = true
G_TENSOR = true
N_FROZEN_CORE = 0
point_group_symmetry = True
NO_REORIENT = true
SCF_CONVERGENCE = 4
CC_CONVERGENCE = 5
SCF_ALGORITHM = DIIS
MEM_TOTAL = x
MAX_SCF_CYCLES = 1000
$end
in the output (in the end of the line it says:
point group code = 999
Q-Chem fatal error occurred in module 0, line 73:
Bad point group code in PointGroupName