Hi everyone,
I am trying to perform an MRSF-TDDFT calculation using Q-Chem 6.4. I optimized the geometry using ωB97X-V/aug-cc-pVTZ (triplet state) and then performed MRSF-TDDFT calculations for both singlet and triplet states at the optimized geometry.
The singlet-state calculation completed successfully, but the triplet-state calculation did not converge, even after setting MAX_CIS_CYCLES 600.
I have attached the input and output files for the triplet-state calculation.
Could anyone suggest which additional keywords or changes to the input settings might help resolve this convergence issue?
Any suggestions or insights would be greatly appreciated.
Thank you!
input:
$molecule
0 3
C 1.4653593 0.7897008 0.0339171
C 2.9378186 0.3927376 -0.0391290
N 3.8357300 1.2485534 0.7254606
H 0.8503762 0.1070538 -0.5589672
H 1.1033999 0.7623716 1.0658302
H 1.3143750 1.8023296 -0.3515393
H 3.0722736 -0.6297143 0.3243880
H 3.2829205 0.4027901 -1.0765322
H 3.8426807 2.2080993 0.4076749
H 3.6767579 1.2128121 1.7229954
O 5.8400046 0.4483486 0.2981949
$end
$rem
JOBTYPE sp
method WB97X-V
BASIS aug-cc-pVTZ
scf_algorithm diis_gdm
thresh 14
UNRESTRICTED false
MR_SPIN_FLIP 1
MRSF_DUMP false
print_orbitals true
cis_singlets false
cis_triplets true
CIS_N_ROOTS 2
state_analysis true
max_scf_cycles 600
max_cis_cycles 600
MEM_TOTAL 750000
INTEGRAL_SYMMETRY FALSE
POINT_GROUP_SYMMETRY FALSE
$end
output:
579 1 1 0.000846 0.000467
580 1 1 0.000845 0.000466
581 1 1 0.000845 0.000466
582 1 1 0.000847 0.000468
583 1 1 0.000849 0.000469
584 1 1 0.000850 0.000469
585 1 1 0.000850 0.000469
586 1 1 0.000850 0.000470
587 1 1 0.000851 0.000470
588 1 1 0.000851 0.000470
589 1 1 0.000851 0.000470
590 1 1 0.000851 0.000471
591 1 1 0.000851 0.000471
592 1 1 0.000852 0.000471
593 1 1 0.000852 0.000471
594 1 1 0.000852 0.000471
595 1 1 0.000852 0.000471
596 1 1 0.000852 0.000471
597 1 1 0.000853 0.000471
598 1 1 0.000853 0.000471
599 1 1 0.000853 0.000472
600 1 1 0.000854 0.000472
601 1 1 0.000854 0.000472
Maximum number of CIS/TDDFT iterations has been reached
This limit can be increased using CIS_MAX_CYCLES
Q-Chem fatal error occurred in module /home/data/root/qchem6.4/setman/iter.F, line 123:
CIS/TDDFT calculation failed to converge