Hi,
I want to do a 2D-PES Scan using the SF-TDDFT method, but in the user manual and from the error, I learned that it is only available for the ground state.
" Checking the input file for inconsistencies…
PES scan currently implemented only for the ground state.
Please remove CIS_STATE_DERIV from $rem."
Can anyone please let me know what its alternative will be using qchem software?
These were my inputs:
$molecule
0 3
coordinates
$end
$rem
BASIS = cc-pVDZ
EXCHANGE = omegaB97XD
JOB_TYPE = pes_scan
MAX_CIS_CYCLES = 700
SCF_CONVERGENCE = 8
MAX_SCF_CYCLES = 700
THRESH = 14
UNRESTRICTED = true
SPIN_FLIP = 1
CIS_N_ROOTS = 4
SYMMETRY_IGNORE = true
SYMMETRY = false
CIS_STATE_DERIVATIVE = 3
SOLVENT_METHOD = PCM
$end
$solvent
DIELECTRIC 32.613000
OPTICALDIELECTRIC 1.765709
$end
$scan
tors 12 11 9 8 -50.00 -150.00 10
tors 11 9 8 2 -50.00 -150.00 10
$end