Hi all,
I want to remove imaginary frequency in my dimer case, where one molecular is frozen. So, I used this input to run for frequency calculation but I am facing the issue:
$molecule
0 3
Dimer coordinates
$end
$rem
BASIS = cc-pVDZ
EXCHANGE = omegaB97XD
JOB_TYPE = frequency
SCF_CONVERGENCE = 10
MAX_SCF_CYCLES = 400
MAX_CIS_CYCLES = 400
UNRESTRICTED = true
SPIN_FLIP = 1
CIS_N_ROOTS = 4
THRESH = 14
CIS_STATE_DERIVATIVE = 1
FRZN_OPT = 1
FRZ_ATOMS = 36
point_group_symmetry = false
integral_symmetry = false
SOLVENT_METHOD = PCM
$end
$solvent
DIELECTRIC 32.613000
OPTICALDIELECTRIC 1.765709
$end
$frozen_opt
37:72
$end
output:
!!!!
!!Warning*!!
!!Desired analytical derivatives not available!!
!!Finite difference job might take a long time!!
!!!!
!!********************************************!!
2-order derivative to be evaluated numerically with 1-order analytical derivatives
Checking the input file for inconsistencies… …done.
Can anyone please tell me? where I am making a mistake?