Frequency of TDDFT optimized structure

Questions
#1

Hello,

I am trying to calculate the vibrational frequencies for my molecule in the first excited singlet state and using the following input in Q-Chem version: 5.1.2.

$rem
JOBTYPE FREQ
EXCHANGE B3LYP
BASIS 3-21G
CIS_N_ROOTS 3
CIS_TRIPLETS false
CIS_SINGLETS true
max_cis_cycles 100
SYMMETRY false
SYM_IGNORE true
MEM_STATIC 300
MEM_TOTAL 2000
CIS_STATE_DERIV 1
SOLVENT_METHOD PCM
RPA true
$end

$pcm
Theory CPCM
$end

$solvent
Dielectric 46.826
$end

$molecule
0 1
C -3.65658 -0.95202 -0.00006
C -2.40561 -1.60540 -0.00007
C -1.22654 -0.84646 -0.00002
C -1.25134 0.58144 0.00004
C -2.50557 1.20168 0.00005
C -3.69993 0.43883 0.00000
C 0.00000 1.34706 0.00010
C 1.25134 0.58144 0.00004
C 1.22654 -0.84646 -0.00002
C 2.40561 -1.60540 -0.00006
H 2.34909 -2.68994 -0.00011
C 3.65658 -0.95202 -0.00005
C 3.69993 0.43883 0.00000
C 2.50557 1.20168 0.00005
H 0.00000 -2.49350 -0.00009
H -4.56986 -1.53659 -0.00009
H -2.34909 -2.68994 -0.00011
H -2.54516 2.28505 0.00010
H -4.65630 0.95282 0.00001
H 4.56986 -1.53659 -0.00009
H 4.65630 0.95282 0.00001
H 2.54516 2.28505 0.00010
O 0.00000 2.61460 0.00009
N 0.00000 -1.47785 -0.00005
$end

But the CIS steps are not convered.

I have another question: How can I calculate the Huang-Rhys factors in qchem?

#2

Hello arunpal,

Since the calcualtion runs without any issues on our machine using 5.1.2, can you send the output to support@q-chem.com for investigation? We don’t provide the number of Huang-Rhys but you can calculate the number from the results of frequency calculations.

#3

Thank you. As suggested by you while I am using -nt instead of -np in my submitting script, it is working but I will try it with a larger basis set.