Print gradient information in SP

Questions
#1

Hi, I would like to know whether it is possible or not to print gradient information on a SP calculation. In my case, the input keywords are the following ones, corresponding to a “vertical calculation” to the first singlet excited state. I would like to obtain the gradient in such case:

$rem
JOBTYPE = sp
CIS_STATE_DERIV 1
CIS_N_ROOTS 5
CIS_SINGLETS true
CIS_TRIPLETS false
SPIN_FLIP = true
METHOD = PBE0
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SYM_IGNORE = true
IQMOL_FCHK = true
$end

Thank you

#2

Hi Manuel,

In order to get the gradient for any method, including excited states, you will need JOBTYPE = force:

$rem
JOBTYPE = force
CIS_STATE_DERIV 1
CIS_N_ROOTS 5
CIS_SINGLETS true
CIS_TRIPLETS false
SPIN_FLIP = true
METHOD = PBE0
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SYM_IGNORE = true
IQMOL_FCHK = true
$end

$molecule
0  3
O
H1 O OH
H2 O OH H1 HOH

OH  = 0.947
HOH = 105.5
$end
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