Hi,
I want to do the scanning from minimized structure to CI using sf-TD-DFT. I have done by using the following input
$molecule
0 3
34 atoms (C, N, H)
$end
$rem
BASIS = GEN
PURECART = 1
EXCHANGE = omegaB97X-D
omega = 156
GUI = 2
JOB_TYPE = pes_scan
MAX_CIS_CYCLES = 700
SCF_CONVERGENCE = 8
MAX_SCF_CYCLES = 700
THRESH = 14
SPIN_FLIP = 1
CIS_N_ROOTS = 3
CIS_STATE_DERIVATIVE = 1
MEM_STATIC = 6000
MEM_TOTAL = 30000
$end
$basis
H 0
S 3 1.00
13.0107010 0.19682158D-01
1.9622572 0.13796524
0.44453796 0.47831935
S 1 1.00
0.12194962 1.0000000
P 1 1.00
0.8000000 1.0000000
C 0
S 5 1.00
1238.4016938 0.54568832082D-02
186.29004992 0.40638409211D-01
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
S 1 1.00
0.40245147363 1.0000000
S 1 1.00
0.13090182668 1.0000000
P 3 1.00
9.4680970621 0.38387871728D-01
2.0103545142 0.21117025112
0.54771004707 0.51328172114
P 1 1.00
0.15268613795 1.0000000
D 1 1.00
0.8000000 1.0000000
N 0
S 5 1.00
1712.8415853 -0.53934125305D-02
257.64812677 -0.40221581118D-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
S 1 1.00
0.58731856571 1.0000000
S 1 1.00
0.18764592253 1.0000000
P 3 1.00
13.571470233 -0.40072398852D-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
P 1 1.00
0.21954348034 1.0000000
D 1 1.00
1.0000000 1.0000000
$end
$scan
tors 22 33 1 2 -25 155 10
$end
Here is the end of my output file:
692 -748.7759510568 2.77e-05
693 -748.7762845874 2.59e-05
694 -748.7762797163 2.55e-05
695 -748.7762175737 2.03e-05
696 -748.7763043552 1.79e-05
697 -748.7763096360 1.81e-05
698 -748.7763805865 1.71e-05
699 -748.7764253851 1.71e-05
700 -748.7764699839 1.59e-05
gen_scfman_exception: SCF failed to converge
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 218:
Error in gen_scfman