Hi All,
I am trying to optimize my system (ETHENE) followed by frequency calculation using SF-EOM-CCSD method and cc-pVDZ basis set. I am able to optimize it but for frequency calculations it is showing inconsistent SF_STATES. I am not able to understand where i am wrong
INPUT:
$molecule
0 3
C
H 1 1.092161
H 1 1.092161 2 119.435357
C 1 1.547598 2 120.282322 3 -180.000000 0
H 4 1.092161 1 120.282317 2 -180.000000 0
H 4 1.092161 1 120.282317 2 -0.000000 0
$end
$rem
BASIS = cc-pVDZ
JOB_TYPE = Optimization
SF_STATES= [1,0,0,0,0,0,0,1]
CC_STATE_TO_OPT= [8,1]
n_frozen_core = 0
METHOD = EOM-CCSD
SCF_CONVERGENCE = 8
$end
@@@
$molecule
read
$end
$rem
BASIS = cc-pVDZ
JOB_TYPE = FREQUENCY
SF_STATES= [1,0,0,0,0,0,0,1]
CC_STATE_TO_OPT= [8,1]
n_frozen_core = 0
METHOD = EOM-CCSD
SCF_CONVERGENCE = 8
$end